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

C30H32ClN3O — CID 58549231

IUPAC[(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12CCCc1ccc(Cl)nc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C30H32ClN3O/c31-27-14-13-23-12-7-16-30(28(23)33-27)20-32-19-25(30)29(35)34-17-15-24(21-8-3-1-4-9-21)18-26(34)22-10-5-2-6-11-22/h1-6,8-11,13-14,24-26,32H,7,12,15-20H2/t24-,25+,26+,30-/m1/s1
InChIKeyQJGQWLMFTOABQZ-NHICWYPXSA-N
MW486.06 g/mol
LogP5.68
Rot. Bonds3

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

[(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone (PubChem CID 58549231) has the molecular formula C30H32ClN3O and a molecular weight of 486.06 g/mol. Its IUPAC name is [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
PubChem CID58549231
Molecular FormulaC30H32ClN3O
Molecular Weight486.06 g/mol
Exact Mass485.22
IUPAC Name[(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone
SMILESO=C([C@@H]1CNC[C@]12CCCc1ccc(Cl)nc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1
InChIInChI=1S/C30H32ClN3O/c31-27-14-13-23-12-7-16-30(28(23)33-27)20-32-19-25(30)29(35)34-17-15-24(21-8-3-1-4-9-21)18-26(34)22-10-5-2-6-11-22/h1-6,8-11,13-14,24-26,32H,7,12,15-20H2/t24-,25+,26+,30-/m1/s1
InChIKeyQJGQWLMFTOABQZ-NHICWYPXSA-N
XLogP5.68
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.06
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The IUPAC name of [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone (CID 58549231) is [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone.
What is the SMILES notation for [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The canonical SMILES for [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone is O=C([C@@H]1CNC[C@]12CCCc1ccc(Cl)nc12)N1CC[C@@H](c2ccccc2)C[C@H]1c1ccccc1.
What is the InChIKey of [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
The InChIKey is QJGQWLMFTOABQZ-NHICWYPXSA-N. The full InChI is InChI=1S/C30H32ClN3O/c31-27-14-13-23-12-7-16-30(28(23)33-27)20-32-19-25(30)29(35)34-17-15-24(21-8-3-1-4-9-21)18-26(34)22-10-5-2-6-11-22/h1-6,8-11,13-14,24-26,32H,7,12,15-20H2/t24-,25+,26+,30-/m1/s1.
What are the key properties of [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone?
[(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone has a molecular weight of 486.06 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,8S)-2-chlorospiro[6,7-dihydro-5H-quinoline-8,4'-pyrrolidine]-3'-yl]-[(2S,4R)-2,4-diphenylpiperidin-1-yl]methanone is sourced from PubChem (CID 58549231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).