4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

C28H22Cl2N2O3 — CID 118341735

IUPAC4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H22Cl2N2O3/c29-21-6-1-18(2-7-21)27(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)23(16-26(33)31-25)17-11-13-32(14-12-17)28(34)35/h1-11,15-16,27H,12-14H2,(H,31,33)(H,34,35)
InChIKeyOMIBDLHKQAAUOF-UHFFFAOYSA-N
MW505.40 g/mol
LogP6.78
Rot. Bonds4

About 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid

4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (PubChem CID 118341735) has the molecular formula C28H22Cl2N2O3 and a molecular weight of 505.40 g/mol. Its IUPAC name is 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
PubChem CID118341735
Molecular FormulaC28H22Cl2N2O3
Molecular Weight505.40 g/mol
Exact Mass504.10
IUPAC Name4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid
SMILESO=C(O)N1CC=C(c2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1
InChIInChI=1S/C28H22Cl2N2O3/c29-21-6-1-18(2-7-21)27(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)23(16-26(33)31-25)17-11-13-32(14-12-17)28(34)35/h1-11,15-16,27H,12-14H2,(H,31,33)(H,34,35)
InChIKeyOMIBDLHKQAAUOF-UHFFFAOYSA-N
XLogP6.78
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.40
LogP ≤ 56.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The IUPAC name of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid (CID 118341735) is 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The canonical SMILES for 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is O=C(O)N1CC=C(c2cc(=O)[nH]c3ccc(C(c4ccc(Cl)cc4)c4ccc(Cl)cc4)cc23)CC1.
What is the InChIKey of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
The InChIKey is OMIBDLHKQAAUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl2N2O3/c29-21-6-1-18(2-7-21)27(19-3-8-22(30)9-4-19)20-5-10-25-24(15-20)23(16-26(33)31-25)17-11-13-32(14-12-17)28(34)35/h1-11,15-16,27H,12-14H2,(H,31,33)(H,34,35).
What are the key properties of 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid?
4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid has a molecular weight of 505.40 g/mol, XLogP of 6.78, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[bis(4-chlorophenyl)methyl]-2-oxo-1H-quinolin-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylic acid is sourced from PubChem (CID 118341735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).