N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

C30H36Cl2N4O3 — CID 23991038

IUPACN-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNC1CCC(NC(=O)c2ccc3c(c2)NC(=O)CC(c2ccc(Cl)cc2Cl)N3C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C30H36Cl2N4O3/c31-20-7-12-23(24(32)16-20)27-17-28(37)35-25-15-19(30(39)34-22-10-8-21(33)9-11-22)6-13-26(25)36(27)29(38)14-5-18-3-1-2-4-18/h6-7,12-13,15-16,18,21-22,27H,1-5,8-11,14,17,33H2,(H,34,39)(H,35,37)
InChIKeyMOPMMKKHJCIAHJ-UHFFFAOYSA-N
MW571.55 g/mol
LogP6.38
Rot. Bonds6

About N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide

N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23991038) has the molecular formula C30H36Cl2N4O3 and a molecular weight of 571.55 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23991038
Molecular FormulaC30H36Cl2N4O3
Molecular Weight571.55 g/mol
Exact Mass570.22
IUPAC NameN-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESNC1CCC(NC(=O)c2ccc3c(c2)NC(=O)CC(c2ccc(Cl)cc2Cl)N3C(=O)CCC2CCCC2)CC1
InChIInChI=1S/C30H36Cl2N4O3/c31-20-7-12-23(24(32)16-20)27-17-28(37)35-25-15-19(30(39)34-22-10-8-21(33)9-11-22)6-13-26(25)36(27)29(38)14-5-18-3-1-2-4-18/h6-7,12-13,15-16,18,21-22,27H,1-5,8-11,14,17,33H2,(H,34,39)(H,35,37)
InChIKeyMOPMMKKHJCIAHJ-UHFFFAOYSA-N
XLogP6.38
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.55
LogP ≤ 56.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-aminocyclohexyl)-2-(2,4-dichlorophenyl)-4-oxo-1-(2-phenoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23763909
N-(4-aminocyclohexyl)-1-(2,4-dichlorobenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23963190
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23875686
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433
N-(4-aminocyclohexyl)-1-(cyclohexanecarbonyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23741539
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(2-methoxyacetyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23766365
1-(cyclopropanecarbonyl)-2-(2,4-dichlorophenyl)-7-(piperazine-1-carbonyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23852258
N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23793322
N-(2-aminocyclohexyl)-4-oxo-2-phenyl-1-(2-phenylacetyl)-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23879925
N-(3-amino-2,2-dimethylpropyl)-1-(2,4-dichlorobenzoyl)-2-(4-methylphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23742178
N-(4-aminocyclohexyl)-3-chlorobenzamide
CID 62313478
N-(3-amino-2,2-dimethylpropyl)-2-(2,4-dichlorophenyl)-4-oxo-1,2,3,5-tetrahydro-1,5-benzodiazepine-7-carboxamide
CID 23910431

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23991038) is N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is NC1CCC(NC(=O)c2ccc3c(c2)NC(=O)CC(c2ccc(Cl)cc2Cl)N3C(=O)CCC2CCCC2)CC1.
What is the InChIKey of N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is MOPMMKKHJCIAHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36Cl2N4O3/c31-20-7-12-23(24(32)16-20)27-17-28(37)35-25-15-19(30(39)34-22-10-8-21(33)9-11-22)6-13-26(25)36(27)29(38)14-5-18-3-1-2-4-18/h6-7,12-13,15-16,18,21-22,27H,1-5,8-11,14,17,33H2,(H,34,39)(H,35,37).
What are the key properties of N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 571.55 g/mol, XLogP of 6.38, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23991038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).