4-[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 91180449

IUPAC4-[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(c3ccc(C(=O)O)cc3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1
InChIInChI=1S/C33H32N2O4/c1-20-29(32(37)35-18-16-22(17-19-35)21-12-14-24(15-13-21)33(38)39)30(31-27(34-20)10-5-11-28(31)36)26-9-4-7-23-6-2-3-8-25(23)26/h2-4,6-9,12-15,22,30-31H,5,10-11,16-19H2,1H3,(H,38,39)
InChIKeyLPCDCBCMOKFQRA-UHFFFAOYSA-N
MW520.63 g/mol
LogP6.13
Rot. Bonds4

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

4-[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 91180449) has the molecular formula C33H32N2O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is 4-[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 Name4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid
PubChem CID91180449
Molecular FormulaC33H32N2O4
Molecular Weight520.63 g/mol
Exact Mass520.24
IUPAC Name4-[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(c3ccc(C(=O)O)cc3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1
InChIInChI=1S/C33H32N2O4/c1-20-29(32(37)35-18-16-22(17-19-35)21-12-14-24(15-13-21)33(38)39)30(31-27(34-20)10-5-11-28(31)36)26-9-4-7-23-6-2-3-8-25(23)26/h2-4,6-9,12-15,22,30-31H,5,10-11,16-19H2,1H3,(H,38,39)
InChIKeyLPCDCBCMOKFQRA-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

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Related Compounds

4-[4-(1-Propanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 155770279
4-[4-(1-Butanoylpiperidin-4-yl)phenyl]-7-[4-(trifluoromethyl)phenyl]naphthalene-2-carboxylic acid
CID 156081801
15,17-Dioxo-16-tridecan-7-yl-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
CID 10166030
16-Nonadecan-10-yl-15,17-dioxo-16-azahexacyclo[12.6.2.12,6.011,21.018,22.010,23]tricosa-1(20),2,4,6,8,10(23),11(21),12,14(22),18-decaene-5-carboxylic acid
CID 10532080
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
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-[(1R,3E)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 71555708
4-[4-[(1R,3Z)-3-hydroxyimino-3-(1-methyl-6-oxopiperidin-3-yl)-1-(2-methylphenyl)propyl]phenyl]benzoic acid
CID 89523186
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
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

Frequently Asked Questions

What is the IUPAC name of 4-[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 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) is 4-[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 4-[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 4-[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(c3ccc(C(=O)O)cc3)CC2)C(c2cccc3ccccc23)C2C(=O)CCCC2=N1.
What is the InChIKey of 4-[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 LPCDCBCMOKFQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32N2O4/c1-20-29(32(37)35-18-16-22(17-19-35)21-12-14-24(15-13-21)33(38)39)30(31-27(34-20)10-5-11-28(31)36)26-9-4-7-23-6-2-3-8-25(23)26/h2-4,6-9,12-15,22,30-31H,5,10-11,16-19H2,1H3,(H,38,39).
What are the key properties of 4-[1-(2-methyl-4-naphthalen-1-yl-5-oxo-4a,6,7,8-tetrahydro-4H-quinoline-3-carbonyl)piperidin-4-yl]benzoic acid?
4-[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 4-[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 91180449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).