[(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

C32H44N4O — CID 58549125

IUPAC[(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
SMILESCc1ccc2c(n1)CC(C)NC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H44N4O/c1-22-13-14-27-29(35-22)17-23(2)34-21-32(27)20-33-19-28(32)31(37)36-16-15-26(24-9-5-3-6-10-24)18-30(36)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,23,25-26,28,30,33-34H,4,7-8,11-12,15-21H2,1-2H3/t23?,26-,28?,30+,32-/m1/s1
InChIKeyCDGUTMGCSSEOSQ-MFUSTBSUSA-N
MW500.73 g/mol
LogP4.74
Rot. Bonds3

About [(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

[(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 (PubChem CID 58549125) has the molecular formula C32H44N4O and a molecular weight of 500.73 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58549125
Molecular FormulaC32H44N4O
Molecular Weight500.73 g/mol
Exact Mass500.35
IUPAC Name[(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
SMILESCc1ccc2c(n1)CC(C)NC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H44N4O/c1-22-13-14-27-29(35-22)17-23(2)34-21-32(27)20-33-19-28(32)31(37)36-16-15-26(24-9-5-3-6-10-24)18-30(36)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,23,25-26,28,30,33-34H,4,7-8,11-12,15-21H2,1-2H3/t23?,26-,28?,30+,32-/m1/s1
InChIKeyCDGUTMGCSSEOSQ-MFUSTBSUSA-N
XLogP4.74
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.73
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[(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]-[(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]-[(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-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone
CID 46893080
[(2S,4R)-2-cyclohexyl-4-(2-methylphenyl)piperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
CID 58549532
[(2S,4R)-2-(4,4-difluorocyclohexyl)-4-phenylpiperidin-1-yl]-[(3'S,5R,8S)-2,5-dimethylspiro[4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-d]azepine-8,4'-pyrrolidine]-3'-yl]methanone dichloride
CID 46893079
(2-cyclohexyl-4-phenylpiperidin-1-yl)-(2,7-dimethylspiro[1,3-dihydroisoquinoline-4,4'-pyrrolidine]-3'-yl)methanone
CID 76819578
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
(2-cyclohexyl-4-phenylpiperidin-1-yl)-[4-methyl-4-[6-methyl-2-[2-(methylamino)propyl]-3-pyridinyl]pyrrolidin-3-yl]methanone
CID 91407650
[(3'S,5S)-2-methylspiro[7,8-dihydro-6H-1,7-naphthyridine-5,4'-pyrrolidine]-3'-yl]-[(2S,4R)-4-phenyl-2-(2,2,2-trifluoroethyl)piperidin-1-yl]methanone
CID 46891931
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
methyl N-[2-chloro-4'-(2-cyclohexyl-4-phenylpiperidine-1-carbonyl)spiro[7,8-dihydro-6H-quinoline-5,3'-pyrrolidine]-8-yl]carbamate
CID 76819622

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc2c(n1)CC(C)NC[C@]21CNCC1C(=O)N1CC[C@@H](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(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?
The InChIKey is CDGUTMGCSSEOSQ-MFUSTBSUSA-N. The full InChI is InChI=1S/C32H44N4O/c1-22-13-14-27-29(35-22)17-23(2)34-21-32(27)20-33-19-28(32)31(37)36-16-15-26(24-9-5-3-6-10-24)18-30(36)25-11-7-4-8-12-25/h3,5-6,9-10,13-14,23,25-26,28,30,33-34H,4,7-8,11-12,15-21H2,1-2H3/t23?,26-,28?,30+,32-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 500.73 g/mol, XLogP of 4.74, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58549125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).