5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid

C32H34N2O3 — CID 123268315

IUPAC5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCC1=CC2CC(C(=O)N3CCCC(c4ccccc4)C3)=CC=C2N=C1c1ccccc1
InChIInChI=1S/C32H34N2O3/c35-30(36)16-8-7-14-25-20-28-21-26(17-18-29(28)33-31(25)24-12-5-2-6-13-24)32(37)34-19-9-15-27(22-34)23-10-3-1-4-11-23/h1-6,10-13,17-18,20,27-28H,7-9,14-16,19,21-22H2,(H,35,36)
InChIKeyWRLVTNZOKNHVEI-UHFFFAOYSA-N
MW494.64 g/mol
LogP6.30
Rot. Bonds8

About 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid

5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid (PubChem CID 123268315) has the molecular formula C32H34N2O3 and a molecular weight of 494.64 g/mol. Its IUPAC name is 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid.

Molecular Properties

Compound Name5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid
PubChem CID123268315
Molecular FormulaC32H34N2O3
Molecular Weight494.64 g/mol
Exact Mass494.26
IUPAC Name5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid
SMILESO=C(O)CCCCC1=CC2CC(C(=O)N3CCCC(c4ccccc4)C3)=CC=C2N=C1c1ccccc1
InChIInChI=1S/C32H34N2O3/c35-30(36)16-8-7-14-25-20-28-21-26(17-18-29(28)33-31(25)24-12-5-2-6-13-24)32(37)34-19-9-15-27(22-34)23-10-3-1-4-11-23/h1-6,10-13,17-18,20,27-28H,7-9,14-16,19,21-22H2,(H,35,36)
InChIKeyWRLVTNZOKNHVEI-UHFFFAOYSA-N
XLogP6.30
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.64
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid?
The IUPAC name of 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid (CID 123268315) is 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid.
What is the SMILES notation for 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid?
The canonical SMILES for 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid is O=C(O)CCCCC1=CC2CC(C(=O)N3CCCC(c4ccccc4)C3)=CC=C2N=C1c1ccccc1.
What is the InChIKey of 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid?
The InChIKey is WRLVTNZOKNHVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O3/c35-30(36)16-8-7-14-25-20-28-21-26(17-18-29(28)33-31(25)24-12-5-2-6-13-24)32(37)34-19-9-15-27(22-34)23-10-3-1-4-11-23/h1-6,10-13,17-18,20,27-28H,7-9,14-16,19,21-22H2,(H,35,36).
What are the key properties of 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid?
5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid has a molecular weight of 494.64 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-phenyl-6-(3-phenylpiperidine-1-carbonyl)-4a,5-dihydroquinolin-3-yl]pentanoic acid is sourced from PubChem (CID 123268315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).