N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide

C31H33N5O2 — CID 10649291

IUPACN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)C1CCCCC1
InChIInChI=1S/C31H33N5O2/c37-30(23-8-2-1-3-9-23)34-25-14-13-24-19-36(16-15-35(29(24)17-25)20-26-18-32-21-33-26)31(38)28-12-6-10-22-7-4-5-11-27(22)28/h4-7,10-14,17-18,21,23H,1-3,8-9,15-16,19-20H2,(H,32,33)(H,34,37)
InChIKeyKSJMERNNAXCVER-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.74
Rot. Bonds5

About N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide (PubChem CID 10649291) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
PubChem CID10649291
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC NameN-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
SMILESO=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)C1CCCCC1
InChIInChI=1S/C31H33N5O2/c37-30(23-8-2-1-3-9-23)34-25-14-13-24-19-36(16-15-35(29(24)17-25)20-26-18-32-21-33-26)31(38)28-12-6-10-22-7-4-5-11-27(22)28/h4-7,10-14,17-18,21,23H,1-3,8-9,15-16,19-20H2,(H,32,33)(H,34,37)
InChIKeyKSJMERNNAXCVER-UHFFFAOYSA-N
XLogP5.74
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]morpholine-4-carboxamide
CID 11556088
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]-3-methylbenzamide;dihydrochloride
CID 11606761
N-[1-(1H-imidazol-5-ylmethyl)-4-(2-methylphenyl)sulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide;dihydrochloride
CID 139823484
[7-bromo-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone;hydrochloride
CID 11634683
[7-(3-aminophenyl)-1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-naphthalen-1-ylmethanone
CID 11577851
N-[3-benzyl-1-(1H-imidazol-5-ylmethyl)-2,3,4,5-tetrahydro-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide
CID 18422612
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(1H-indol-4-yl)methanone
CID 18422605
[1-(1H-imidazol-5-ylmethyl)-7-phenyl-3,5-dihydro-2H-1,4-benzodiazepin-4-yl]-(2-phenylphenyl)methanone
CID 18422491
1-(naphthalene-1-carbonyl)-N-pyridin-4-ylpiperidine-4-carboxamide
CID 27700417
N-(3-chloro-4-piperidin-1-ylphenyl)-1-(naphthalene-1-carbonyl)piperidine-4-carboxamide
CID 55884883
2-[1-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepine-4-carbonyl]-N-(4-methylphenyl)benzenesulfonamide
CID 68777412
[4-(1H-imidazol-5-ylmethyl)-3,5-dihydro-2H-1,4-benzodiazepin-1-yl]-naphthalen-1-ylmethanone
CID 11794292

Frequently Asked Questions

What is the IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
The IUPAC name of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide (CID 10649291) is N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide.
What is the SMILES notation for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
The canonical SMILES for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide is O=C(Nc1ccc2c(c1)N(Cc1cnc[nH]1)CCN(C(=O)c1cccc3ccccc13)C2)C1CCCCC1.
What is the InChIKey of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
The InChIKey is KSJMERNNAXCVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c37-30(23-8-2-1-3-9-23)34-25-14-13-24-19-36(16-15-35(29(24)17-25)20-26-18-32-21-33-26)31(38)28-12-6-10-22-7-4-5-11-27(22)28/h4-7,10-14,17-18,21,23H,1-3,8-9,15-16,19-20H2,(H,32,33)(H,34,37).
What are the key properties of N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide?
N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide has a molecular weight of 507.64 g/mol, XLogP of 5.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1H-imidazol-5-ylmethyl)-4-(naphthalene-1-carbonyl)-3,5-dihydro-2H-1,4-benzodiazepin-8-yl]cyclohexanecarboxamide is sourced from PubChem (CID 10649291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).