(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

C22H30N4O3 — CID 42098252

IUPAC(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc2nc(CNC(=O)[C@H]3CCC(=O)N(CC4CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H30N4O3/c1-29-17-8-9-18-19(11-17)25-20(24-18)12-23-22(28)16-7-10-21(27)26(14-16)13-15-5-3-2-4-6-15/h8-9,11,15-16H,2-7,10,12-14H2,1H3,(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyORIRMRZKYUAWTG-INIZCTEOSA-N
MW398.51 g/mol
LogP3.01
Rot. Bonds6

About (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide

(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide (PubChem CID 42098252) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
PubChem CID42098252
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide
SMILESCOc1ccc2nc(CNC(=O)[C@H]3CCC(=O)N(CC4CCCCC4)C3)[nH]c2c1
InChIInChI=1S/C22H30N4O3/c1-29-17-8-9-18-19(11-17)25-20(24-18)12-23-22(28)16-7-10-21(27)26(14-16)13-15-5-3-2-4-6-15/h8-9,11,15-16H,2-7,10,12-14H2,1H3,(H,23,28)(H,24,25)/t16-/m0/s1
InChIKeyORIRMRZKYUAWTG-INIZCTEOSA-N
XLogP3.01
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide with MolForge

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Related Compounds

N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]oxolane-3-carboxamide
CID 118795023
N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1,1-dioxothiolane-3-carboxamide
CID 118782033
(3R,6S)-6-amino-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-1-(oxan-4-yl)azepane-3-carboxamide;dihydrochloride
CID 166598145
N-(1H-imidazol-2-ylmethyl)-1-[2-(4-methoxyphenyl)ethyl]-6-oxopiperidine-3-carboxamide
CID 72921861
(3S)-1-(cyclohexylmethyl)-N-[[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]-6-oxopiperidine-3-carboxamide
CID 97122705
(3R)-1-[(3-methoxyphenyl)methyl]-6-oxo-N-[(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)methyl]piperidine-3-carboxamide
CID 136748664
(3R)-N-[(3-chlorophenyl)methyl]-1-(cyclohexylmethyl)-6-oxopiperidine-3-carboxamide
CID 26330034
5-[[[(3S)-1-(cyclohexylmethyl)-6-oxopiperidine-3-carbonyl]amino]methyl]-N-methyl-1,2,4-oxadiazole-3-carboxamide
CID 97156072
1-(cyclohexylmethyl)-6-oxo-N-[(5-oxo-1,4-dihydropyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 162153722
2-[1-(cyclohexylmethyl)-3-[(6-methoxy-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 163058422
1-(cyclohexylmethyl)-N-[(1,3-dimethylpyrazol-4-yl)methyl]-6-oxopiperidine-3-carboxamide
CID 24817829
1-(cyclohexylmethyl)-6-oxo-N-[(1-propan-2-ylimidazol-2-yl)methyl]piperidine-3-carboxamide
CID 72914179

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
The IUPAC name of (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide (CID 42098252) is (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide is COc1ccc2nc(CNC(=O)[C@H]3CCC(=O)N(CC4CCCCC4)C3)[nH]c2c1.
What is the InChIKey of (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
The InChIKey is ORIRMRZKYUAWTG-INIZCTEOSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-29-17-8-9-18-19(11-17)25-20(24-18)12-23-22(28)16-7-10-21(27)26(14-16)13-15-5-3-2-4-6-15/h8-9,11,15-16H,2-7,10,12-14H2,1H3,(H,23,28)(H,24,25)/t16-/m0/s1.
What are the key properties of (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide?
(3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide has a molecular weight of 398.51 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(cyclohexylmethyl)-N-[(6-methoxy-1H-benzimidazol-2-yl)methyl]-6-oxopiperidine-3-carboxamide is sourced from PubChem (CID 42098252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).