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915731-88-3

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Basic Information
CAS No.: 915731-88-3
Name: [4-(2,4-Dichlorophenyl)-6-dimethylcarbamoylmethyl-2-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylmethyl]carbamic acid tert-butyl ester
Article Data: 2
Molecular Structure:
Molecular Structure of 915731-88-3 ([4-(2,4-Dichlorophenyl)-6-dimethylcarbamoylmethyl-2-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylmethyl]carbamic acid tert-butyl ester)
Formula: C24H28Cl2N4O4
Molecular Weight: 507.417
Synonyms: [4-(2,4-Dichlorophenyl)-6-dimethylcarbamoylmethyl-2-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylmethyl]carbamic acid tert-butyl ester;Carbamic acid, N-[[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-,1,1-dimethylethyl ester;tert-butyl (4-(2,4-dichlorophenyl)-6-(2-(dimethylamino)-2-oxoethyl)-2-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-yl)methylcarbamate
EINECS: 928-980-3
Density: 1.297g/cm3
Boiling Point: 696.4 °C at 760 mmHg
Flash Point: 375 °C
PSA: 91.84000
LogP: 4.76130
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Specification

The [4-(2,4-Dichlorophenyl)-6-dimethylcarbamoylmethyl-2-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylmethyl]carbamic acid tert-butyl ester, with CAS registry number 915731-88-3, has the systematic name of carbamic acid, N-[[4-(2,4-dichlorophenyl)-6-[2-(dimethylamino)-2-oxoethyl]-6,7-dihydro-2-methyl-5-oxo-5H-pyrrolo[3,4-b]pyridin-3-yl]methyl]-, 1,1-dimethylethyl ester. And the chemical formula of this chemical is C24H28Cl2N4O4.

Physical properties of [4-(2,4-Dichlorophenyl)-6-dimethylcarbamoylmethyl-2-methyl-5-oxo-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-3-ylmethyl]carbamic acid tert-butyl ester: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 35.73; (6)ACD/BCF (pH 7.4): 35.73; (7)ACD/KOC (pH 5.5): 450.04; (8)ACD/KOC (pH 7.4): 450.08; (9)#H bond acceptors: 8; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 91.84 Å2; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 130.57 cm3; (15)Molar Volume: 390.9 cm3; (16)Polarizability: 51.76×10-24cm3; (17)Surface Tension: 50.9 dyne/cm; (18)Enthalpy of Vaporization: 101.99 kJ/mol; (19)Vapour Pressure: 3.04E-19 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cc1c(c(c2c(n1)CN(C2=O)CC(=O)N(C)C)c3ccc(cc3Cl)Cl)CNC(=O)OC(C)(C)C
(2)InChI: InChI=1/C24H28Cl2N4O4/c1-13-16(10-27-23(33)34-24(2,3)4)20(15-8-7-14(25)9-17(15)26)21-18(28-13)11-30(22(21)32)12-19(31)29(5)6/h7-9H,10-12H2,1-6H3,(H,27,33)
(3)InChIKey: HSVXHHPSHKHTFV-UHFFFAOYAG
(4)Std. InChI: InChI=1S/C24H28Cl2N4O4/c1-13-16(10-27-23(33)34-24(2,3)4)20(15-8-7-14(25)9-17(15)26)21-18(28-13)11-30(22(21)32)12-19(31)29(5)6/h7-9H,10-12H2,1-6H3,(H,27,33)
(5)Std. InChIKey: HSVXHHPSHKHTFV-UHFFFAOYSA-N