2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde

C30H31ClFN3O — CID 90004178

IUPAC2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccccc2)CC1(c1ccc(F)cc1)[C@@H]1CNCC12CCCc1nc(Cl)ccc12
InChIInChI=1S/C30H31ClFN3O/c31-28-13-12-25-26(34-28)7-4-15-29(25)19-33-18-27(29)30(23-8-10-24(32)11-9-23)17-22(14-16-35(30)20-36)21-5-2-1-3-6-21/h1-3,5-6,8-13,20,22,27,33H,4,7,14-19H2/t22?,27-,29?,30?/m1/s1
InChIKeyMVNUVHFJXPQQRG-RVXGTLPLSA-N
MW504.05 g/mol
LogP5.60
Rot. Bonds4

About 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde

2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde (PubChem CID 90004178) has the molecular formula C30H31ClFN3O and a molecular weight of 504.05 g/mol. Its IUPAC name is 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde
PubChem CID90004178
Molecular FormulaC30H31ClFN3O
Molecular Weight504.05 g/mol
Exact Mass503.21
IUPAC Name2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde
SMILESO=CN1CCC(c2ccccc2)CC1(c1ccc(F)cc1)[C@@H]1CNCC12CCCc1nc(Cl)ccc12
InChIInChI=1S/C30H31ClFN3O/c31-28-13-12-25-26(34-28)7-4-15-29(25)19-33-18-27(29)30(23-8-10-24(32)11-9-23)17-22(14-16-35(30)20-36)21-5-2-1-3-6-21/h1-3,5-6,8-13,20,22,27,33H,4,7,14-19H2/t22?,27-,29?,30?/m1/s1
InChIKeyMVNUVHFJXPQQRG-RVXGTLPLSA-N
XLogP5.60
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.05
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde?
The IUPAC name of 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde (CID 90004178) is 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde.
What is the SMILES notation for 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde?
The canonical SMILES for 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde is O=CN1CCC(c2ccccc2)CC1(c1ccc(F)cc1)[C@@H]1CNCC12CCCc1nc(Cl)ccc12.
What is the InChIKey of 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde?
The InChIKey is MVNUVHFJXPQQRG-RVXGTLPLSA-N. The full InChI is InChI=1S/C30H31ClFN3O/c31-28-13-12-25-26(34-28)7-4-15-29(25)19-33-18-27(29)30(23-8-10-24(32)11-9-23)17-22(14-16-35(30)20-36)21-5-2-1-3-6-21/h1-3,5-6,8-13,20,22,27,33H,4,7,14-19H2/t22?,27-,29?,30?/m1/s1.
What are the key properties of 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde?
2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde has a molecular weight of 504.05 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3'S)-2-chlorospiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2-(4-fluorophenyl)-4-phenylpiperidine-1-carbaldehyde is sourced from PubChem (CID 90004178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).