4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid

C32H31N3O4 — CID 90702303

IUPAC4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC1=C(C(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1
InChIInChI=1S/C32H31N3O4/c1-20-28(31(37)35-18-16-34(17-19-35)23-14-12-22(13-15-23)32(38)39)29(30-26(33-20)10-5-11-27(30)36)25-9-4-7-21-6-2-3-8-24(21)25/h2-4,6-9,12-15,29-30H,5,10-11,16-19H2,1H3,(H,38,39)
InChIKeyLJRDBTBNTLDSJJ-UHFFFAOYSA-N
MW521.62 g/mol
LogP5.07
Rot. Bonds4

About 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid

4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid (PubChem CID 90702303) has the molecular formula C32H31N3O4 and a molecular weight of 521.62 g/mol. Its IUPAC name is 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid
PubChem CID90702303
Molecular FormulaC32H31N3O4
Molecular Weight521.62 g/mol
Exact Mass521.23
IUPAC Name4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid
SMILESCC1=C(C(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1
InChIInChI=1S/C32H31N3O4/c1-20-28(31(37)35-18-16-34(17-19-35)23-14-12-22(13-15-23)32(38)39)29(30-26(33-20)10-5-11-27(30)36)25-9-4-7-21-6-2-3-8-24(21)25/h2-4,6-9,12-15,29-30H,5,10-11,16-19H2,1H3,(H,38,39)
InChIKeyLJRDBTBNTLDSJJ-UHFFFAOYSA-N
XLogP5.07
TPSA90.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.62
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid 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 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid?
The IUPAC name of 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid (CID 90702303) is 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid.
What is the SMILES notation for 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid?
The canonical SMILES for 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid is CC1=C(C(=O)N2CCN(c3ccc(C(=O)O)cc3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1.
What is the InChIKey of 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid?
The InChIKey is LJRDBTBNTLDSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N3O4/c1-20-28(31(37)35-18-16-34(17-19-35)23-14-12-22(13-15-23)32(38)39)29(30-26(33-20)10-5-11-27(30)36)25-9-4-7-21-6-2-3-8-24(21)25/h2-4,6-9,12-15,29-30H,5,10-11,16-19H2,1H3,(H,38,39).
What are the key properties of 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid?
4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid has a molecular weight of 521.62 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperazin-1-yl]benzoic acid is sourced from PubChem (CID 90702303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).