N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide

C35H40N6O4 — CID 23961535

IUPACN-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C35H40N6O4/c1-45-30-14-5-24(6-15-30)21-33(42)41-18-2-17-40(19-20-41)32-16-9-27(35(44)38-29-12-10-28(37)11-13-29)22-31(32)39-34(43)26-7-3-25(23-36)4-8-26/h3-9,14-16,22,28-29H,2,10-13,17-21,37H2,1H3,(H,38,44)(H,39,43)
InChIKeyFASQGBRWVQFZFI-UHFFFAOYSA-N
MW608.74 g/mol
LogP4.10
Rot. Bonds8

About N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide

N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide (PubChem CID 23961535) has the molecular formula C35H40N6O4 and a molecular weight of 608.74 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
PubChem CID23961535
Molecular FormulaC35H40N6O4
Molecular Weight608.74 g/mol
Exact Mass608.31
IUPAC NameN-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide
SMILESCOc1ccc(CC(=O)N2CCCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)c3ccc(C#N)cc3)CC2)cc1
InChIInChI=1S/C35H40N6O4/c1-45-30-14-5-24(6-15-30)21-33(42)41-18-2-17-40(19-20-41)32-16-9-27(35(44)38-29-12-10-28(37)11-13-29)22-31(32)39-34(43)26-7-3-25(23-36)4-8-26/h3-9,14-16,22,28-29H,2,10-13,17-21,37H2,1H3,(H,38,44)(H,39,43)
InChIKeyFASQGBRWVQFZFI-UHFFFAOYSA-N
XLogP4.10
TPSA140.79 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.74
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-aminocyclohexyl)-4-[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23826518
N-(4-aminocyclohexyl)-4-[4-(4-cyanobenzoyl)piperazin-1-yl]-3-[(2-phenylacetyl)amino]benzamide
CID 23988858
N-(4-aminocyclohexyl)-4-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-3-[(3,4-dimethoxybenzoyl)amino]benzamide
CID 23907873
N-(4-aminocyclohexyl)-4-(4-benzoyl-1,4-diazepan-1-yl)-3-[(3-methylbenzoyl)amino]benzamide
CID 23990654
N-[5-(1,4-diazepane-1-carbonyl)-2-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]phenyl]pyridine-3-carboxamide
CID 23731943
4-cyano-N-[2-[4-(3,3-dimethylbutanoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23881731
4-cyano-N-[2-[4-(4-cyanobenzoyl)-1,4-diazepan-1-yl]-5-(piperazine-1-carbonyl)phenyl]benzamide
CID 23933856
N-(4-aminocyclohexyl)-4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-3-[(4-nitrobenzoyl)amino]benzamide
CID 23770565
methyl 4-[4-[(4-aminocyclohexyl)carbamoyl]-2-(pyridine-3-carbonylamino)phenyl]piperazine-1-carboxylate
CID 23934437
N-(4-aminocyclohexyl)-3-[(4-tert-butylbenzoyl)amino]-4-[4-(pyridine-4-carbonyl)piperazin-1-yl]benzamide
CID 23851812
N-(4-aminocyclohexyl)-4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-[(3-methylbenzoyl)amino]benzamide
CID 23827453
4-methoxy-N-[1-(2-phenylacetyl)piperidin-4-yl]benzamide
CID 108548897

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide?
The IUPAC name of N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide (CID 23961535) is N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide?
The canonical SMILES for N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide is COc1ccc(CC(=O)N2CCCN(c3ccc(C(=O)NC4CCC(N)CC4)cc3NC(=O)c3ccc(C#N)cc3)CC2)cc1.
What is the InChIKey of N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide?
The InChIKey is FASQGBRWVQFZFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O4/c1-45-30-14-5-24(6-15-30)21-33(42)41-18-2-17-40(19-20-41)32-16-9-27(35(44)38-29-12-10-28(37)11-13-29)22-31(32)39-34(43)26-7-3-25(23-36)4-8-26/h3-9,14-16,22,28-29H,2,10-13,17-21,37H2,1H3,(H,38,44)(H,39,43).
What are the key properties of N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide?
N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide has a molecular weight of 608.74 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-3-[(4-cyanobenzoyl)amino]-4-[4-[2-(4-methoxyphenyl)acetyl]-1,4-diazepan-1-yl]benzamide is sourced from PubChem (CID 23961535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).