2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid

C31H29BrN2O3 — CID 126499518

IUPAC2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
SMILESO=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCN2CC1=CCC(c2ccccc2C(=O)O)C=C1
InChIInChI=1S/C31H29BrN2O3/c32-26-14-9-21(10-15-26)19-33-30(35)25-13-16-29-24(18-25)4-3-17-34(29)20-22-7-11-23(12-8-22)27-5-1-2-6-28(27)31(36)37/h1-2,5-11,13-16,18,23H,3-4,12,17,19-20H2,(H,33,35)(H,36,37)
InChIKeyMPJQPFWDWRSDTJ-UHFFFAOYSA-N
MW557.49 g/mol
LogP6.50
Rot. Bonds7

About 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid

2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid (PubChem CID 126499518) has the molecular formula C31H29BrN2O3 and a molecular weight of 557.49 g/mol. Its IUPAC name is 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
PubChem CID126499518
Molecular FormulaC31H29BrN2O3
Molecular Weight557.49 g/mol
Exact Mass556.14
IUPAC Name2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
SMILESO=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCN2CC1=CCC(c2ccccc2C(=O)O)C=C1
InChIInChI=1S/C31H29BrN2O3/c32-26-14-9-21(10-15-26)19-33-30(35)25-13-16-29-24(18-25)4-3-17-34(29)20-22-7-11-23(12-8-22)27-5-1-2-6-28(27)31(36)37/h1-2,5-11,13-16,18,23H,3-4,12,17,19-20H2,(H,33,35)(H,36,37)
InChIKeyMPJQPFWDWRSDTJ-UHFFFAOYSA-N
XLogP6.50
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.49
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-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

Related Compounds

1-[[4-(2-carbamoylphenyl)phenyl]methyl]-N-(pyridin-4-ylmethyl)-3,4-dihydro-2H-quinoline-6-carboxamide
CID 123558002
2-[3-fluoro-4-[[6-[(3-fluoro-4-methylphenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoic acid
CID 126499667
tert-butyl 2-[3-[[6-(benzylcarbamoyl)-3,4-dihydro-2H-quinolin-1-yl]methyl]phenyl]benzoate
CID 123667195
2-[4-fluoro-5-[[6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid
CID 126499244
N-[(3-fluoro-4-methylphenyl)methyl]-1-[[2-fluoro-3-(2-methylphenyl)phenyl]methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 126499328
N-[(3-bromophenyl)methyl]-1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carboxamide
CID 78851863
2-[4-[[7-(benzylcarbamoyl)-2,3-dihydro-1,4-benzoxazin-4-yl]methyl]phenyl]benzoic acid
CID 123956528
1-[1-[(4-bromophenyl)methyl]-2,3-dihydroindol-5-yl]ethanone
CID 102662471
4-bromo-N-[(4-bromophenyl)methyl]benzamide
CID 17384434
N-benzyl-4-[[2-(3,4-dihydro-2H-quinolin-1-yl)acetyl]amino]benzamide
CID 54817007
N-[2-(benzylcarbamoyl)phenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 100703574
N-(piperidin-4-ylmethyl)-1-[(2-propan-2-ylphenyl)methyl]-3,4-dihydro-2H-quinoline-6-carboxamide
CID 134253868

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The IUPAC name of 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid (CID 126499518) is 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid.
What is the SMILES notation for 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The canonical SMILES for 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid is O=C(NCc1ccc(Br)cc1)c1ccc2c(c1)CCCN2CC1=CCC(c2ccccc2C(=O)O)C=C1.
What is the InChIKey of 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
The InChIKey is MPJQPFWDWRSDTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29BrN2O3/c32-26-14-9-21(10-15-26)19-33-30(35)25-13-16-29-24(18-25)4-3-17-34(29)20-22-7-11-23(12-8-22)27-5-1-2-6-28(27)31(36)37/h1-2,5-11,13-16,18,23H,3-4,12,17,19-20H2,(H,33,35)(H,36,37).
What are the key properties of 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid?
2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid has a molecular weight of 557.49 g/mol, XLogP of 6.50, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[6-[(4-bromophenyl)methylcarbamoyl]-3,4-dihydro-2H-quinolin-1-yl]methyl]cyclohexa-2,4-dien-1-yl]benzoic acid is sourced from PubChem (CID 126499518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).