[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone

C30H40N2O2 — CID 92992190

IUPAC[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCOc1ccccc1[C@H]1CN(C(=O)C2CCCC2)C[C@H]1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C30H40N2O2/c1-34-29-14-8-7-13-27(29)28-22-32(30(33)25-11-5-6-12-25)21-26(28)20-31-17-15-24(16-18-31)19-23-9-3-2-4-10-23/h2-4,7-10,13-14,24-26,28H,5-6,11-12,15-22H2,1H3/t26-,28+/m1/s1
InChIKeyDYAUMHHBMBQVDP-IAPPQJPRSA-N
MW460.66 g/mol
LogP5.38
Rot. Bonds7

About [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone

[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone (PubChem CID 92992190) has the molecular formula C30H40N2O2 and a molecular weight of 460.66 g/mol. Its IUPAC name is [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone.

Molecular Properties

Compound Name[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone
PubChem CID92992190
Molecular FormulaC30H40N2O2
Molecular Weight460.66 g/mol
Exact Mass460.31
IUPAC Name[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone
SMILESCOc1ccccc1[C@H]1CN(C(=O)C2CCCC2)C[C@H]1CN1CCC(Cc2ccccc2)CC1
InChIInChI=1S/C30H40N2O2/c1-34-29-14-8-7-13-27(29)28-22-32(30(33)25-11-5-6-12-25)21-26(28)20-31-17-15-24(16-18-31)19-23-9-3-2-4-10-23/h2-4,7-10,13-14,24-26,28H,5-6,11-12,15-22H2,1H3/t26-,28+/m1/s1
InChIKeyDYAUMHHBMBQVDP-IAPPQJPRSA-N
XLogP5.38
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.66
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-2-phenylbutan-1-one
CID 46062836
[3-[[4-(2-methoxyphenyl)piperidin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]-phenylmethanone
CID 22116088
methyl 3-[(4-benzylpiperidin-1-yl)methyl]-4-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 42863797
[(3R,4R)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(4-fluorophenyl)pyrrolidin-1-yl]-(4-fluorophenyl)methanone
CID 92991705
(3-benzylpyrrolidin-1-yl)-cyclobutylmethanone
CID 110874334
(4-benzylpiperidin-1-yl)-[(3R)-1-[(3-methoxyphenyl)methyl]piperidin-3-yl]methanone
CID 40640492
(4-benzylpiperidin-1-yl)-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 90483542
2-[(4-benzylpiperidin-1-yl)methyl]cyclohexan-1-ol
CID 62610935
methyl 4-(4-benzylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 110754151
cyclopentyl-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-phenylpyrrolidin-1-yl]methanone
CID 46062658
benzyl N-[1-[[(3S,4S)-1-(cyclohexanecarbonyl)-4-(3-fluorophenyl)pyrrolidin-3-yl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 54327273
8-[[(3S,4S)-1-(cyclopentanecarbonyl)-4-phenylpyrrolidin-3-yl]methyl]-2-[(4-methoxyphenyl)methyl]-2,8-diazaspiro[4.5]decan-1-one;hydrochloride
CID 162335236

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone?
The IUPAC name of [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone (CID 92992190) is [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone.
What is the SMILES notation for [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone?
The canonical SMILES for [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone is COc1ccccc1[C@H]1CN(C(=O)C2CCCC2)C[C@H]1CN1CCC(Cc2ccccc2)CC1.
What is the InChIKey of [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone?
The InChIKey is DYAUMHHBMBQVDP-IAPPQJPRSA-N. The full InChI is InChI=1S/C30H40N2O2/c1-34-29-14-8-7-13-27(29)28-22-32(30(33)25-11-5-6-12-25)21-26(28)20-31-17-15-24(16-18-31)19-23-9-3-2-4-10-23/h2-4,7-10,13-14,24-26,28H,5-6,11-12,15-22H2,1H3/t26-,28+/m1/s1.
What are the key properties of [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone?
[(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone has a molecular weight of 460.66 g/mol, XLogP of 5.38, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S)-3-[(4-benzylpiperidin-1-yl)methyl]-4-(2-methoxyphenyl)pyrrolidin-1-yl]-cyclopentylmethanone is sourced from PubChem (CID 92992190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).