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

C32H37N3O — CID 58549040

IUPAC[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
SMILESCCc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H37N3O/c1-2-26-15-16-27-29(34-26)14-9-18-32(27)22-33-21-28(32)31(36)35-19-17-25(23-10-5-3-6-11-23)20-30(35)24-12-7-4-8-13-24/h3-8,10-13,15-16,25,28,30,33H,2,9,14,17-22H2,1H3/t25-,28-,30+,32-/m0/s1
InChIKeyQMMNYKHUIHNYLY-VSMXWHNRSA-N
MW479.67 g/mol
LogP5.59
Rot. Bonds4

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

[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone (PubChem CID 58549040) has the molecular formula C32H37N3O and a molecular weight of 479.67 g/mol. Its IUPAC name is [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone.

Molecular Properties

Compound Name[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
PubChem CID58549040
Molecular FormulaC32H37N3O
Molecular Weight479.67 g/mol
Exact Mass479.29
IUPAC Name[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone
SMILESCCc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1
InChIInChI=1S/C32H37N3O/c1-2-26-15-16-27-29(34-26)14-9-18-32(27)22-33-21-28(32)31(36)35-19-17-25(23-10-5-3-6-11-23)20-30(35)24-12-7-4-8-13-24/h3-8,10-13,15-16,25,28,30,33H,2,9,14,17-22H2,1H3/t25-,28-,30+,32-/m0/s1
InChIKeyQMMNYKHUIHNYLY-VSMXWHNRSA-N
XLogP5.59
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.67
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[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 [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone?
The IUPAC name of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone (CID 58549040) is [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone.
What is the SMILES notation for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone?
The canonical SMILES for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone is CCc1ccc2c(n1)CCC[C@]21CNC[C@H]1C(=O)N1CC[C@H](c2ccccc2)C[C@@H]1c1ccccc1.
What is the InChIKey of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone?
The InChIKey is QMMNYKHUIHNYLY-VSMXWHNRSA-N. The full InChI is InChI=1S/C32H37N3O/c1-2-26-15-16-27-29(34-26)14-9-18-32(27)22-33-21-28(32)31(36)35-19-17-25(23-10-5-3-6-11-23)20-30(35)24-12-7-4-8-13-24/h3-8,10-13,15-16,25,28,30,33H,2,9,14,17-22H2,1H3/t25-,28-,30+,32-/m0/s1.
What are the key properties of [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone?
[(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone has a molecular weight of 479.67 g/mol, XLogP of 5.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2,4-diphenylpiperidin-1-yl]-[(3'S,5R)-2-ethylspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]methanone is sourced from PubChem (CID 58549040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).