1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine

C29H40N2 — CID 101147365

IUPAC1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine
SMILESc1ccc(C2CCCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)C2)cc1
InChIInChI=1S/C29H40N2/c1-4-11-24(12-5-1)19-31-22-28(29(23-31)26-15-8-3-9-16-26)21-30-18-10-17-27(20-30)25-13-6-2-7-14-25/h2-3,6-9,13-16,24,27-29H,1,4-5,10-12,17-23H2/t27?,28-,29+/m0/s1
InChIKeyMDQMHNYZGDBAAU-CVWZLOPKSA-N
MW416.65 g/mol
LogP6.16
Rot. Bonds6

About 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine

1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine (PubChem CID 101147365) has the molecular formula C29H40N2 and a molecular weight of 416.65 g/mol. Its IUPAC name is 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine.

Molecular Properties

Compound Name1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine
PubChem CID101147365
Molecular FormulaC29H40N2
Molecular Weight416.65 g/mol
Exact Mass416.32
IUPAC Name1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine
SMILESc1ccc(C2CCCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)C2)cc1
InChIInChI=1S/C29H40N2/c1-4-11-24(12-5-1)19-31-22-28(29(23-31)26-15-8-3-9-16-26)21-30-18-10-17-27(20-30)25-13-6-2-7-14-25/h2-3,6-9,13-16,24,27-29H,1,4-5,10-12,17-23H2/t27?,28-,29+/m0/s1
InChIKeyMDQMHNYZGDBAAU-CVWZLOPKSA-N
XLogP6.16
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.65
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

[(3R,4R)-1-(cyclobutylmethyl)-4-phenylpyrrolidin-3-yl]methanamine;hydrochloride
CID 120759708
1-(cyclopentylmethyl)-3-[4-(4-methylphenyl)phenyl]piperidine
CID 155742728
1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]-4-phenylpiperidine
CID 22116082
1-(cyclohexylmethyl)-3-phenyl-1,4-diazepane
CID 64857077
3-phenyl-1-propylpiperidine
CID 12937946
8-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-[(4-methylsulfonylphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
CID 11664528
N-benzyl-1-(cyclopentylmethyl)piperidin-3-amine
CID 83993970
4-phenyl-1-(piperidin-4-ylmethyl)azepane;hydrochloride
CID 119931344
(2R)-2-cyclohexyl-2-[(3S,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]acetic acid
CID 20664167
4-[(3-phenylazetidin-1-yl)methyl]cyclohexan-1-ol
CID 106131728
4-phenyl-1-[(2-phenylcyclopentyl)methyl]piperidine
CID 70259114
(2-chlorophenyl)-[(3R,4S)-3-phenyl-4-(piperidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 92991583

Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine?
The IUPAC name of 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine (CID 101147365) is 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine.
What is the SMILES notation for 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine?
The canonical SMILES for 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine is c1ccc(C2CCCN(C[C@H]3CN(CC4CCCCC4)C[C@@H]3c3ccccc3)C2)cc1.
What is the InChIKey of 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine?
The InChIKey is MDQMHNYZGDBAAU-CVWZLOPKSA-N. The full InChI is InChI=1S/C29H40N2/c1-4-11-24(12-5-1)19-31-22-28(29(23-31)26-15-8-3-9-16-26)21-30-18-10-17-27(20-30)25-13-6-2-7-14-25/h2-3,6-9,13-16,24,27-29H,1,4-5,10-12,17-23H2/t27?,28-,29+/m0/s1.
What are the key properties of 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine?
1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine has a molecular weight of 416.65 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,4S)-1-(cyclohexylmethyl)-4-phenylpyrrolidin-3-yl]methyl]-3-phenylpiperidine is sourced from PubChem (CID 101147365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).