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

C30H38N4O4 — CID 23793322

IUPACN-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCOc1cccc(C(=O)N2c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)CC2C2CCCCC2)c1
InChIInChI=1S/C30H38N4O4/c1-38-24-9-5-8-21(16-24)30(37)34-26-15-10-20(29(36)32-23-13-11-22(31)12-14-23)17-25(26)33-28(35)18-27(34)19-6-3-2-4-7-19/h5,8-10,15-17,19,22-23,27H,2-4,6-7,11-14,18,31H2,1H3,(H,32,36)(H,33,35)
InChIKeyJJUGWHFBWJOATN-UHFFFAOYSA-N
MW518.66 g/mol
LogP4.63
Rot. Bonds5

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

N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (PubChem CID 23793322) has the molecular formula C30H38N4O4 and a molecular weight of 518.66 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
PubChem CID23793322
Molecular FormulaC30H38N4O4
Molecular Weight518.66 g/mol
Exact Mass518.29
IUPAC NameN-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
SMILESCOc1cccc(C(=O)N2c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)CC2C2CCCCC2)c1
InChIInChI=1S/C30H38N4O4/c1-38-24-9-5-8-21(16-24)30(37)34-26-15-10-20(29(36)32-23-13-11-22(31)12-14-23)17-25(26)33-28(35)18-27(34)19-6-3-2-4-7-19/h5,8-10,15-17,19,22-23,27H,2-4,6-7,11-14,18,31H2,1H3,(H,32,36)(H,33,35)
InChIKeyJJUGWHFBWJOATN-UHFFFAOYSA-N
XLogP4.63
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.66
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[3-(aminomethyl)cyclohexyl]methyl]-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23909863
N-(4-aminocyclohexyl)-1-[2-(4-chlorophenoxy)acetyl]-2-cyclohexyl-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23875686
N-(4-aminocyclohexyl)-1-(cyclohexanecarbonyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23741539
N-cyclopropyl-3-methoxybenzamide
CID 900156
N-(4-aminocyclohexyl)-2-butan-2-yl-1-(3-methylbenzoyl)-3-oxo-2,4-dihydroquinoxaline-6-carboxamide
CID 23738063
N-(3-amino-2,2-dimethylpropyl)-2-cyclohexyl-1-(3,4-difluorobenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23933101
N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-(4-aminocyclohexyl)-1-(3-cyclopentylpropanoyl)-2-(2,4-dichlorophenyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide
CID 23991038
methyl 4-[(3-methoxybenzoyl)amino]cyclohexane-1-carboxylate
CID 115617221
N-cyclohexyl-2-[(3-methoxyphenyl)methylidene]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 3401710
3-[[1-(3-methoxybenzoyl)-4-oxo-2-phenyl-3,5-dihydro-2H-1,5-benzodiazepine-7-carbonyl]amino]-3-pyridin-3-ylpropanoic acid
CID 23932377
N-[(1R,5S)-9-cyclohexyl-9-azabicyclo[3.3.1]nonan-3-yl]-3-methoxybenzamide
CID 1461660

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide (CID 23793322) is N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is COc1cccc(C(=O)N2c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)CC2C2CCCCC2)c1.
What is the InChIKey of N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
The InChIKey is JJUGWHFBWJOATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O4/c1-38-24-9-5-8-21(16-24)30(37)34-26-15-10-20(29(36)32-23-13-11-22(31)12-14-23)17-25(26)33-28(35)18-27(34)19-6-3-2-4-7-19/h5,8-10,15-17,19,22-23,27H,2-4,6-7,11-14,18,31H2,1H3,(H,32,36)(H,33,35).
What are the key properties of N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide?
N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide has a molecular weight of 518.66 g/mol, XLogP of 4.63, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-2-cyclohexyl-1-(3-methoxybenzoyl)-4-oxo-3,5-dihydro-2H-1,5-benzodiazepine-7-carboxamide is sourced from PubChem (CID 23793322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).