8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid

C27H23N3O3 — CID 129027681

IUPAC8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCc1ccc(O[C@@H](C)c2ccccc2)c2c(C(=O)O)cc(-c3nc4ccccc4n3C)nc12
InChIInChI=1S/C27H23N3O3/c1-16-13-14-23(33-17(2)18-9-5-4-6-10-18)24-19(27(31)32)15-21(28-25(16)24)26-29-20-11-7-8-12-22(20)30(26)3/h4-15,17H,1-3H3,(H,31,32)/t17-/m0/s1
InChIKeyDHUNZNDIRRWTPQ-KRWDZBQOSA-N
MW437.50 g/mol
LogP5.94
Rot. Bonds5

About 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid

8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid (PubChem CID 129027681) has the molecular formula C27H23N3O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
PubChem CID129027681
Molecular FormulaC27H23N3O3
Molecular Weight437.50 g/mol
Exact Mass437.17
IUPAC Name8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
SMILESCc1ccc(O[C@@H](C)c2ccccc2)c2c(C(=O)O)cc(-c3nc4ccccc4n3C)nc12
InChIInChI=1S/C27H23N3O3/c1-16-13-14-23(33-17(2)18-9-5-4-6-10-18)24-19(27(31)32)15-21(28-25(16)24)26-29-20-11-7-8-12-22(20)30(26)3/h4-15,17H,1-3H3,(H,31,32)/t17-/m0/s1
InChIKeyDHUNZNDIRRWTPQ-KRWDZBQOSA-N
XLogP5.94
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.50
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1R)-1-phenylethoxy]quinolin-4-yl]methanol
CID 129027685
2-(1-benzothiophen-3-yl)-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
CID 129027666
4-methyl-6-(1-methylbenzimidazol-2-yl)pyridine-2-carboxylic acid
CID 134595074
5-[(1R)-1-[4-(methanesulfonamido)phenyl]ethoxy]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 129027766
2-ethyl-6-(1-methylbenzimidazol-2-yl)pyridine-3-carboxylic acid
CID 116532988
2-(1,2-dimethylindolizin-3-yl)-8-methyl-5-phenylmethoxyquinoline-4-carboxylic acid
CID 129027759
5-[(1S)-3-hydroxy-1-phenylpropoxy]-8-methyl-2-(3-methyl-1-benzothiophen-2-yl)quinoline-4-carboxylic acid
CID 129027582
N-[(6-amino-2-pyridinyl)sulfonyl]-8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
CID 162488369
sodium 8-methyl-2-(3-methyl-1-benzofuran-2-yl)-5-[1-(4-methylsulfonylphenyl)ethoxy]quinoline-4-carboxylate
CID 135350967
2-[5-[2-(4-carboxy-5-cyclohexylsulfonyl-8-ethylquinolin-2-yl)-3-methyl-1-benzothiophen-5-yl]-3-methyl-1-benzothiophen-2-yl]-8-methyl-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid
CID 146345626
5-methoxy-8-methyl-2-(3-methyl-1-benzofuran-2-yl)quinoline-4-carboxylic acid
CID 140923725
N-(2-hydroxyethylsulfonyl)-8-methyl-2-(3-methyl-4,5-dihydro-1-benzothiophen-2-yl)-5-(1-phenylethoxy)quinoline-4-carboxamide
CID 142465081

Frequently Asked Questions

What is the IUPAC name of 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The IUPAC name of 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid (CID 129027681) is 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid.
What is the SMILES notation for 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The canonical SMILES for 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid is Cc1ccc(O[C@@H](C)c2ccccc2)c2c(C(=O)O)cc(-c3nc4ccccc4n3C)nc12.
What is the InChIKey of 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
The InChIKey is DHUNZNDIRRWTPQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H23N3O3/c1-16-13-14-23(33-17(2)18-9-5-4-6-10-18)24-19(27(31)32)15-21(28-25(16)24)26-29-20-11-7-8-12-22(20)30(26)3/h4-15,17H,1-3H3,(H,31,32)/t17-/m0/s1.
What are the key properties of 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid?
8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid has a molecular weight of 437.50 g/mol, XLogP of 5.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-2-(1-methylbenzimidazol-2-yl)-5-[(1S)-1-phenylethoxy]quinoline-4-carboxylic acid is sourced from PubChem (CID 129027681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).