1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

C38H36N4O3 — CID 5276023

IUPAC1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(N(C)C)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H36N4O3/c1-41(2)28-14-9-24(10-15-28)31-17-16-30(45-3)23-32(31)34-19-11-25-21-26(12-18-33(25)39-34)37-40-35-22-27(38(43)44)13-20-36(35)42(37)29-7-5-4-6-8-29/h9-23,29H,4-8H2,1-3H3,(H,43,44)
InChIKeyTWZZKFUJUYTFOJ-UHFFFAOYSA-N
MW596.73 g/mol
LogP8.86
Rot. Bonds7

About 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid

1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (PubChem CID 5276023) has the molecular formula C38H36N4O3 and a molecular weight of 596.73 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
PubChem CID5276023
Molecular FormulaC38H36N4O3
Molecular Weight596.73 g/mol
Exact Mass596.28
IUPAC Name1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(N(C)C)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C38H36N4O3/c1-41(2)28-14-9-24(10-15-28)31-17-16-30(45-3)23-32(31)34-19-11-25-21-26(12-18-33(25)39-34)37-40-35-22-27(38(43)44)13-20-36(35)42(37)29-7-5-4-6-8-29/h9-23,29H,4-8H2,1-3H3,(H,43,44)
InChIKeyTWZZKFUJUYTFOJ-UHFFFAOYSA-N
XLogP8.86
TPSA80.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 58.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid (CID 5276023) is 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(N(C)C)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
The InChIKey is TWZZKFUJUYTFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O3/c1-41(2)28-14-9-24(10-15-28)31-17-16-30(45-3)23-32(31)34-19-11-25-21-26(12-18-33(25)39-34)37-40-35-22-27(38(43)44)13-20-36(35)42(37)29-7-5-4-6-8-29/h9-23,29H,4-8H2,1-3H3,(H,43,44).
What are the key properties of 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid?
1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid has a molecular weight of 596.73 g/mol, XLogP of 8.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-[2-[4-(dimethylamino)phenyl]-5-methoxyphenyl]quinolin-6-yl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).