2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

C37H34N4O3 — CID 5276007

IUPAC2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(CN)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H34N4O3/c1-44-29-14-15-30(24-9-7-23(22-38)8-10-24)31(21-29)33-17-11-25-19-26(12-16-32(25)39-33)36-40-34-20-27(37(42)43)13-18-35(34)41(36)28-5-3-2-4-6-28/h7-21,28H,2-6,22,38H2,1H3,(H,42,43)
InChIKeyNBEXYWGIMFLACL-UHFFFAOYSA-N
MW582.70 g/mol
LogP8.26
Rot. Bonds7

About 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid

2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (PubChem CID 5276007) has the molecular formula C37H34N4O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
PubChem CID5276007
Molecular FormulaC37H34N4O3
Molecular Weight582.70 g/mol
Exact Mass582.26
IUPAC Name2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid
SMILESCOc1ccc(-c2ccc(CN)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1
InChIInChI=1S/C37H34N4O3/c1-44-29-14-15-30(24-9-7-23(22-38)8-10-24)31(21-29)33-17-11-25-19-26(12-16-32(25)39-33)36-40-34-20-27(37(42)43)13-18-35(34)41(36)28-5-3-2-4-6-28/h7-21,28H,2-6,22,38H2,1H3,(H,42,43)
InChIKeyNBEXYWGIMFLACL-UHFFFAOYSA-N
XLogP8.26
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 58.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The IUPAC name of 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid (CID 5276007) is 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The canonical SMILES for 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is COc1ccc(-c2ccc(CN)cc2)c(-c2ccc3cc(-c4nc5cc(C(=O)O)ccc5n4C4CCCCC4)ccc3n2)c1.
What is the InChIKey of 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
The InChIKey is NBEXYWGIMFLACL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H34N4O3/c1-44-29-14-15-30(24-9-7-23(22-38)8-10-24)31(21-29)33-17-11-25-19-26(12-16-32(25)39-33)36-40-34-20-27(37(42)43)13-18-35(34)41(36)28-5-3-2-4-6-28/h7-21,28H,2-6,22,38H2,1H3,(H,42,43).
What are the key properties of 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid?
2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 8.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(aminomethyl)phenyl]-5-methoxyphenyl]quinolin-6-yl]-1-cyclohexylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 5276007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).