[(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

C32H43N3O — CID 58549532

IUPAC[(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
SMILESCc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2C)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H43N3O/c1-22-9-6-7-12-26(22)25-16-18-35(30(19-25)24-10-4-3-5-11-24)31(36)28-20-33-21-32(28)17-8-13-29-27(32)15-14-23(2)34-29/h6-7,9,12,14-15,24-25,28,30,33H,3-5,8,10-11,13,16-21H2,1-2H3/t25-,28+,30+,32+/m1/s1
InChIKeyJBZGKPZQQZQXJI-CZRDNUISSA-N
MW485.72 g/mol
LogP5.85
Rot. Bonds3

About [(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

[(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 (PubChem CID 58549532) has the molecular formula C32H43N3O and a molecular weight of 485.72 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID58549532
Molecular FormulaC32H43N3O
Molecular Weight485.72 g/mol
Exact Mass485.34
IUPAC Name[(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
SMILESCc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2C)C[C@H]1C1CCCCC1
InChIInChI=1S/C32H43N3O/c1-22-9-6-7-12-26(22)25-16-18-35(30(19-25)24-10-4-3-5-11-24)31(36)28-20-33-21-32(28)17-8-13-29-27(32)15-14-23(2)34-29/h6-7,9,12,14-15,24-25,28,30,33H,3-5,8,10-11,13,16-21H2,1-2H3/t25-,28+,30+,32+/m1/s1
InChIKeyJBZGKPZQQZQXJI-CZRDNUISSA-N
XLogP5.85
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.72
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@@H](c2ccccc2C)C[C@H]1C1CCCCC1.
What is the InChIKey of [(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?
The InChIKey is JBZGKPZQQZQXJI-CZRDNUISSA-N. The full InChI is InChI=1S/C32H43N3O/c1-22-9-6-7-12-26(22)25-16-18-35(30(19-25)24-10-4-3-5-11-24)31(36)28-20-33-21-32(28)17-8-13-29-27(32)15-14-23(2)34-29/h6-7,9,12,14-15,24-25,28,30,33H,3-5,8,10-11,13,16-21H2,1-2H3/t25-,28+,30+,32+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 485.72 g/mol, XLogP of 5.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 58549532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).