(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone

C32H43N3O — CID 76819578

IUPAC(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
SMILESCc1ccc2c(c1)CN(C)CC21CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1
InChIInChI=1S/C32H43N3O/c1-23-13-14-28-27(17-23)20-34(2)22-32(28)21-33-19-29(32)31(36)35-16-15-26(24-9-5-3-6-10-24)18-30(35)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,17,25-26,29-30,33H,4,7-8,11-12,15-16,18-22H2,1-2H3
InChIKeyXMINCNLXMVOBQB-UHFFFAOYSA-N
MW485.72 g/mol
LogP5.25
Rot. Bonds3

About (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone

(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone (PubChem CID 76819578) has the molecular formula C32H43N3O and a molecular weight of 485.72 g/mol. Its IUPAC name is (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone.

Molecular Properties

Compound Name(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
PubChem CID76819578
Molecular FormulaC32H43N3O
Molecular Weight485.72 g/mol
Exact Mass485.34
IUPAC Name(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
SMILESCc1ccc2c(c1)CN(C)CC21CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1
InChIInChI=1S/C32H43N3O/c1-23-13-14-28-27(17-23)20-34(2)22-32(28)21-33-19-29(32)31(36)35-16-15-26(24-9-5-3-6-10-24)18-30(35)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,17,25-26,29-30,33H,4,7-8,11-12,15-16,18-22H2,1-2H3
InChIKeyXMINCNLXMVOBQB-UHFFFAOYSA-N
XLogP5.25
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

7-bromo-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)-N-phenylspiro[1,3-dihydroisoquinoline-4,3'-pyrrolidine]-2-carboxamide
CID 76819846
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methoxyspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58548951
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5S)-2,8-dimethylspiro[6,7,8,9-tetrahydropyrido[2,3-d]azepine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549125
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]methanone trichloride
CID 46893205
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(4S)-8-(trifluoromethyl)spiro[2,3-dihydro-1H-isoquinoline-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549677
(5R)-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]-2-methoxyspiro[6,7-dihydroquinolin-1-ium-5,3'-pyrrolidine]-8-one
CID 123965764
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(2S,3'S,5S)-6-fluoro-2-methylspiro[1,2,3,4-tetrahydro-3-benzazepine-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549093
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
CID 123875864
N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]acetamide
CID 58549530
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,4R)-8-(methylaminomethyl)spiro[2,3-dihydro-1H-naphthalene-4,4'-pyrrolidine]-3'-yl]methanone
CID 58549077
methyl N-[(5R)-2-chloro-4'-[(2S,4R)-2-cyclohexyl-4-phenylpiperidine-1-carbonyl]spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
CID 58549153
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(5R)-2,8-dimethoxyspiro[7,8-dihydro-6H-quinolin-1-ium-5,4'-pyrrolidine]-3'-yl]methanone
CID 123823219

Frequently Asked Questions

What is the IUPAC name of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone?
The IUPAC name of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone (CID 76819578) is (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone.
What is the SMILES notation for (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone?
The canonical SMILES for (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone is Cc1ccc2c(c1)CN(C)CC21CNCC1C(=O)N1CCC(c2ccccc2)CC1C1CCCCC1.
What is the InChIKey of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone?
The InChIKey is XMINCNLXMVOBQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43N3O/c1-23-13-14-28-27(17-23)20-34(2)22-32(28)21-33-19-29(32)31(36)35-16-15-26(24-9-5-3-6-10-24)18-30(35)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,17,25-26,29-30,33H,4,7-8,11-12,15-16,18-22H2,1-2H3.
What are the key properties of (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone?
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone has a molecular weight of 485.72 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone is sourced from PubChem (CID 76819578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).