2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C29H31N3O3 — CID 90410510

IUPAC2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2c(C3CCCCC3C(=O)O)nc3ccc(OCc4ccc(C)cn4)cc32)cc1
InChIInChI=1S/C29H31N3O3/c1-19-7-10-21(11-8-19)17-32-27-15-23(35-18-22-12-9-20(2)16-30-22)13-14-26(27)31-28(32)24-5-3-4-6-25(24)29(33)34/h7-16,24-25H,3-6,17-18H2,1-2H3,(H,33,34)
InChIKeyFPMQURLFNPOBCJ-UHFFFAOYSA-N
MW469.59 g/mol
LogP6.03
Rot. Bonds7

About 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid

2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90410510) has the molecular formula C29H31N3O3 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90410510
Molecular FormulaC29H31N3O3
Molecular Weight469.59 g/mol
Exact Mass469.24
IUPAC Name2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(Cn2c(C3CCCCC3C(=O)O)nc3ccc(OCc4ccc(C)cn4)cc32)cc1
InChIInChI=1S/C29H31N3O3/c1-19-7-10-21(11-8-19)17-32-27-15-23(35-18-22-12-9-20(2)16-30-22)13-14-26(27)31-28(32)24-5-3-4-6-25(24)29(33)34/h7-16,24-25H,3-6,17-18H2,1-2H3,(H,33,34)
InChIKeyFPMQURLFNPOBCJ-UHFFFAOYSA-N
XLogP6.03
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.59
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90410510) is 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(Cn2c(C3CCCCC3C(=O)O)nc3ccc(OCc4ccc(C)cn4)cc32)cc1.
What is the InChIKey of 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is FPMQURLFNPOBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3/c1-19-7-10-21(11-8-19)17-32-27-15-23(35-18-22-12-9-20(2)16-30-22)13-14-26(27)31-28(32)24-5-3-4-6-25(24)29(33)34/h7-16,24-25H,3-6,17-18H2,1-2H3,(H,33,34).
What are the key properties of 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 469.59 g/mol, XLogP of 6.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-methylphenyl)methyl]-6-[(5-methyl-2-pyridinyl)methoxy]benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90410510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).