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

C33H32N2O4 — CID 91372451

IUPAC3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
SMILESCC1=C(C(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1
InChIInChI=1S/C33H32N2O4/c1-20-29(32(37)35-17-15-21(16-18-35)23-9-4-10-24(19-23)33(38)39)30(31-27(34-20)13-6-14-28(31)36)26-12-5-8-22-7-2-3-11-25(22)26/h2-5,7-12,19,21,30-31H,6,13-18H2,1H3,(H,38,39)
InChIKeyMCJDCFTVWNGHNZ-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.13
Rot. Bonds4

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

3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid (PubChem CID 91372451) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
PubChem CID91372451
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
SMILESCC1=C(C(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1
InChIInChI=1S/C33H32N2O4/c1-20-29(32(37)35-17-15-21(16-18-35)23-9-4-10-24(19-23)33(38)39)30(31-27(34-20)13-6-14-28(31)36)26-12-5-8-22-7-2-3-11-25(22)26/h2-5,7-12,19,21,30-31H,6,13-18H2,1H3,(H,38,39)
InChIKeyMCJDCFTVWNGHNZ-UHFFFAOYSA-N
XLogP6.13
TPSA87.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
CID 44136620
3-{[4-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-3-phenylpiperidin-1-yl]carbonyl}benzoic acid
CID 66906013
4-{[4-({(tert-butoxycarbonyl)[(1R)-1-(1-naphthyl)ethyl]amino}methyl)-3-phenylpiperidin-1-yl]carbonyl}benzoic acid
CID 66906297
4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 68468712
3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 68471095
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
methyl 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoate
CID 90934595
4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
CID 91180449
2-(4-Dodecylcyclohexyl)-7-[2-(4-methylcyclohexyl)acetyl]-1,3-dioxobenzo[de]isoquinoline-6-carboxylic acid
CID 117783721

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid?
The IUPAC name of 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid (CID 91372451) is 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid.
What is the SMILES notation for 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid?
The canonical SMILES for 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid is CC1=C(C(=O)N2CCC(c3cccc(C(=O)O)c3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1.
What is the InChIKey of 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid?
The InChIKey is MCJDCFTVWNGHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-20-29(32(37)35-17-15-21(16-18-35)23-9-4-10-24(19-23)33(38)39)30(31-27(34-20)13-6-14-28(31)36)26-12-5-8-22-7-2-3-11-25(22)26/h2-5,7-12,19,21,30-31H,6,13-18H2,1H3,(H,38,39).
What are the key properties of 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid?
3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid has a molecular weight of 520.63 g/mol, XLogP of 6.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid is sourced from PubChem (CID 91372451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).