(2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde

C30H32ClN3O2 — CID 87562840

IUPAC(2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde
SMILESO=CN1CC[C@H](c2ccccc2)C[C@@]1(c1ccccc1)[C@@]1(O)CNC[C@]12CCCc1nc(Cl)ccc12
InChIInChI=1S/C30H32ClN3O2/c31-27-14-13-25-26(33-27)12-7-16-28(25)19-32-20-30(28,36)29(24-10-5-2-6-11-24)18-23(15-17-34(29)21-35)22-8-3-1-4-9-22/h1-6,8-11,13-14,21,23,32,36H,7,12,15-20H2/t23-,28-,29+,30+/m0/s1
InChIKeyRPYWSGNDJJGWQG-IUFAUYNMSA-N
MW502.06 g/mol
LogP4.57
Rot. Bonds4

About (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde

(2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde (PubChem CID 87562840) has the molecular formula C30H32ClN3O2 and a molecular weight of 502.06 g/mol. Its IUPAC name is (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde.

Molecular Properties

Compound Name(2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde
PubChem CID87562840
Molecular FormulaC30H32ClN3O2
Molecular Weight502.06 g/mol
Exact Mass501.22
IUPAC Name(2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde
SMILESO=CN1CC[C@H](c2ccccc2)C[C@@]1(c1ccccc1)[C@@]1(O)CNC[C@]12CCCc1nc(Cl)ccc12
InChIInChI=1S/C30H32ClN3O2/c31-27-14-13-25-26(33-27)12-7-16-28(25)19-32-20-30(28,36)29(24-10-5-2-6-11-24)18-23(15-17-34(29)21-35)22-8-3-1-4-9-22/h1-6,8-11,13-14,21,23,32,36H,7,12,15-20H2/t23-,28-,29+,30+/m0/s1
InChIKeyRPYWSGNDJJGWQG-IUFAUYNMSA-N
XLogP4.57
TPSA65.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.06
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
The IUPAC name of (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde (CID 87562840) is (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde.
What is the SMILES notation for (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
The canonical SMILES for (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde is O=CN1CC[C@H](c2ccccc2)C[C@@]1(c1ccccc1)[C@@]1(O)CNC[C@]12CCCc1nc(Cl)ccc12.
What is the InChIKey of (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
The InChIKey is RPYWSGNDJJGWQG-IUFAUYNMSA-N. The full InChI is InChI=1S/C30H32ClN3O2/c31-27-14-13-25-26(33-27)12-7-16-28(25)19-32-20-30(28,36)29(24-10-5-2-6-11-24)18-23(15-17-34(29)21-35)22-8-3-1-4-9-22/h1-6,8-11,13-14,21,23,32,36H,7,12,15-20H2/t23-,28-,29+,30+/m0/s1.
What are the key properties of (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde?
(2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde has a molecular weight of 502.06 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-2-[(3'S,5R)-2-chloro-3'-hydroxyspiro[7,8-dihydro-6H-quinoline-5,4'-pyrrolidine]-3'-yl]-2,4-diphenylpiperidine-1-carbaldehyde is sourced from PubChem (CID 87562840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).