4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

C26H26N2O4 — CID 118719870

IUPAC4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCOc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C(=O)O)cc4)cc32)c1
InChIInChI=1S/C26H26N2O4/c1-16-13-24(27-21-5-4-6-22(15-21)32-3)23-14-20(11-12-25(23)28(16)17(2)29)18-7-9-19(10-8-18)26(30)31/h4-12,14-16,24,27H,13H2,1-3H3,(H,30,31)/t16-,24+/m0/s1
InChIKeyKPXUTHWBDFMTIF-UPCLLVRISA-N
MW430.50 g/mol
LogP5.36
Rot. Bonds5

About 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid

4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (PubChem CID 118719870) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
PubChem CID118719870
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
SMILESCOc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C(=O)O)cc4)cc32)c1
InChIInChI=1S/C26H26N2O4/c1-16-13-24(27-21-5-4-6-22(15-21)32-3)23-14-20(11-12-25(23)28(16)17(2)29)18-7-9-19(10-8-18)26(30)31/h4-12,14-16,24,27H,13H2,1-3H3,(H,30,31)/t16-,24+/m0/s1
InChIKeyKPXUTHWBDFMTIF-UPCLLVRISA-N
XLogP5.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid with MolForge

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Related Compounds

3-(3-(Carbamoyl)benzamido)-3-(4-methoxyphenyl)propanoic acid
CID 16049855
3-(3-(Carbamoyl)benzamido)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 16049857
4-[4-[[3-[3-(Dimethylamino)propyl]-4-methoxybenzoyl]amino]phenyl]-3-methylbenzoic acid
CID 10321355
3-[4-(4-Fluoro-benzyl)-piperidin-1-ylmethyl]-4-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 10983980
4-(4-Benzyl-piperidin-1-ylmethyl)-3-[3-(3-methoxy-phenyl)-ureido]-benzoic acid methyl ester
CID 11005432
N-(3-methoxyphenyl)-4-phenyl-3-(piperidin-1-ylmethyl)benzamide;hydrochloride
CID 23112208
N-[4-(7-methoxy-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinolin-3-yl)butyl]naphthalene-2-carboxamide
CID 44390237
Biphenyl-4-carboxylic acid [4-(3-dimethylamino-propylcarbamoyl)-3-methoxy-phenyl]-amide
CID 44394921
4-[(2S,4R)-1-acetyl-2-methyl-4-(4-methylanilino)-3,4-dihydro-2H-quinolin-6-yl]benzoic acid
CID 52932793
methyl 4-[(2S,4R)-1-acetyl-4-anilino-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoate
CID 68184870
4-((2S,4R)-1-Acetyl-2-methyl-4-(phenylamino)-1,2,3,4-tetrahydroquinolin-6-yl)benzoic acid
CID 68184871
5-[6-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-2-(3-methoxyphenyl)-1-oxoisoquinolin-3-yl]pentanoic acid
CID 118558137

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The IUPAC name of 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid (CID 118719870) is 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid.
What is the SMILES notation for 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The canonical SMILES for 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is COc1cccc(N[C@@H]2C[C@H](C)N(C(C)=O)c3ccc(-c4ccc(C(=O)O)cc4)cc32)c1.
What is the InChIKey of 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
The InChIKey is KPXUTHWBDFMTIF-UPCLLVRISA-N. The full InChI is InChI=1S/C26H26N2O4/c1-16-13-24(27-21-5-4-6-22(15-21)32-3)23-14-20(11-12-25(23)28(16)17(2)29)18-7-9-19(10-8-18)26(30)31/h4-12,14-16,24,27H,13H2,1-3H3,(H,30,31)/t16-,24+/m0/s1.
What are the key properties of 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid?
4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid has a molecular weight of 430.50 g/mol, XLogP of 5.36, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,4R)-1-acetyl-4-(3-methoxyanilino)-2-methyl-3,4-dihydro-2H-quinolin-6-yl]benzoic acid is sourced from PubChem (CID 118719870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).