[(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone

C31H40N2O2 — CID 92998907

IUPAC[(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone
SMILESCc1cccc([C@@H]2CC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)CN2C(=O)C2CCCC2)c1
InChIInChI=1S/C31H40N2O2/c1-23-8-7-13-27(20-23)29-15-14-28(22-33(29)31(35)26-11-5-6-12-26)30(34)32-18-16-25(17-19-32)21-24-9-3-2-4-10-24/h2-4,7-10,13,20,25-26,28-29H,5-6,11-12,14-19,21-22H2,1H3/t28-,29+/m1/s1
InChIKeyDRHKYQAOIKGUBF-WDYNHAJCSA-N
MW472.67 g/mol
LogP5.95
Rot. Bonds5

About [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone

[(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone (PubChem CID 92998907) has the molecular formula C31H40N2O2 and a molecular weight of 472.67 g/mol. Its IUPAC name is [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone
PubChem CID92998907
Molecular FormulaC31H40N2O2
Molecular Weight472.67 g/mol
Exact Mass472.31
IUPAC Name[(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone
SMILESCc1cccc([C@@H]2CC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)CN2C(=O)C2CCCC2)c1
InChIInChI=1S/C31H40N2O2/c1-23-8-7-13-27(20-23)29-15-14-28(22-33(29)31(35)26-11-5-6-12-26)30(34)32-18-16-25(17-19-32)21-24-9-3-2-4-10-24/h2-4,7-10,13,20,25-26,28-29H,5-6,11-12,14-19,21-22H2,1H3/t28-,29+/m1/s1
InChIKeyDRHKYQAOIKGUBF-WDYNHAJCSA-N
XLogP5.95
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.67
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3R,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328136
(3S,6R)-1-(cyclopentanecarbonyl)-N-ethyl-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328137
(3S,6R)-N-[(2S)-butan-2-yl]-1-(cyclopentanecarbonyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 93328301
[1-benzoyl-5-(3-methylphenyl)piperidin-3-yl]-(4-benzylpiperidin-1-yl)methanone
CID 42868439
(3R,6R)-1-(cyclopentanecarbonyl)-N-[2-(2-methoxyphenyl)ethyl]-6-(3-methylphenyl)piperidine-3-carboxamide
CID 92998904
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
(2R,5S)-2-(3-methylphenyl)-5-(morpholine-4-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 93328379
(4-benzylpiperidin-1-yl)-[(3R)-1-(2,5-dimethylphenyl)sulfonylpiperidin-3-yl]methanone
CID 100780199
1-(cyclopentanecarbonyl)-N-(2,4-dimethoxyphenyl)-6-(3-methylphenyl)piperidine-3-carboxamide
CID 42868383
4-[(3-methylphenyl)methyl]piperidine-1-carboxylic acid
CID 69344046
ethyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113005741
cyclopropyl-[4-[(3R)-3-(3-methylphenyl)piperidine-1-carbonyl]piperidin-1-yl]methanone
CID 97138893

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone (CID 92998907) is [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone is Cc1cccc([C@@H]2CC[C@@H](C(=O)N3CCC(Cc4ccccc4)CC3)CN2C(=O)C2CCCC2)c1.
What is the InChIKey of [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone?
The InChIKey is DRHKYQAOIKGUBF-WDYNHAJCSA-N. The full InChI is InChI=1S/C31H40N2O2/c1-23-8-7-13-27(20-23)29-15-14-28(22-33(29)31(35)26-11-5-6-12-26)30(34)32-18-16-25(17-19-32)21-24-9-3-2-4-10-24/h2-4,7-10,13,20,25-26,28-29H,5-6,11-12,14-19,21-22H2,1H3/t28-,29+/m1/s1.
What are the key properties of [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone?
[(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone has a molecular weight of 472.67 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-(4-benzylpiperidine-1-carbonyl)-2-(3-methylphenyl)piperidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 92998907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).