[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone

C31H41N3O — CID 56834950

IUPAC[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-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](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1
InChIKeyMIMTYWSHVJRVLA-NYWOQPEYSA-N
MW471.69 g/mol
LogP5.54
Rot. Bonds3

About [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone

[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 56834950) has the molecular formula C31H41N3O and a molecular weight of 471.69 g/mol. Its IUPAC name is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-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-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
PubChem CID56834950
Molecular FormulaC31H41N3O
Molecular Weight471.69 g/mol
Exact Mass471.32
IUPAC Name[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-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](c2ccccc2)C[C@H]1C1CCCCC1
InChIInChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1
InChIKeyMIMTYWSHVJRVLA-NYWOQPEYSA-N
XLogP5.54
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-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-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone (CID 56834950) is [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-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-phenylpiperidin-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-phenylpiperidin-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](c2ccccc2)C[C@H]1C1CCCCC1.
What is the InChIKey of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is MIMTYWSHVJRVLA-NYWOQPEYSA-N. The full InChI is InChI=1S/C31H41N3O/c1-22-14-15-26-28(33-22)13-8-17-31(26)21-32-20-27(31)30(35)34-18-16-25(23-9-4-2-5-10-23)19-29(34)24-11-6-3-7-12-24/h2,4-5,9-10,14-15,24-25,27,29,32H,3,6-8,11-13,16-21H2,1H3/t25-,27+,29+,31+/m1/s1.
What are the key properties of [(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone?
[(2S,4R)-2-cyclohexyl-4-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 471.69 g/mol, XLogP of 5.54, 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-phenylpiperidin-1-yl]-[(3'S,5R)-2-methylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 56834950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).