(1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

C37H34N4O3 — CID 90440791

IUPAC(1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2cccc(Cn3c(C4CCCC[C@@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1
InChIInChI=1S/C37H34N4O3/c1-24-13-14-28(21-38-24)27-9-6-7-25(19-27)22-41-35-18-17-30(44-23-29-16-15-26-8-2-5-12-33(26)39-29)20-34(35)40-36(41)31-10-3-4-11-32(31)37(42)43/h2,5-9,12-21,31-32H,3-4,10-11,22-23H2,1H3,(H,42,43)/t31?,32-/m0/s1
InChIKeyJOJGJDDDCPXPKQ-JYUUXGOASA-N
MW582.70 g/mol
LogP7.94
Rot. Bonds8

About (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid

(1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 90440791) has the molecular formula C37H34N4O3 and a molecular weight of 582.70 g/mol. Its IUPAC name is (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name(1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
PubChem CID90440791
Molecular FormulaC37H34N4O3
Molecular Weight582.70 g/mol
Exact Mass582.26
IUPAC Name(1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid
SMILESCc1ccc(-c2cccc(Cn3c(C4CCCC[C@@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1
InChIInChI=1S/C37H34N4O3/c1-24-13-14-28(21-38-24)27-9-6-7-25(19-27)22-41-35-18-17-30(44-23-29-16-15-26-8-2-5-12-33(26)39-29)20-34(35)40-36(41)31-10-3-4-11-32(31)37(42)43/h2,5-9,12-21,31-32H,3-4,10-11,22-23H2,1H3,(H,42,43)/t31?,32-/m0/s1
InChIKeyJOJGJDDDCPXPKQ-JYUUXGOASA-N
XLogP7.94
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.70
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid (CID 90440791) is (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is Cc1ccc(-c2cccc(Cn3c(C4CCCC[C@@H]4C(=O)O)nc4cc(OCc5ccc6ccccc6n5)ccc43)c2)cn1.
What is the InChIKey of (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is JOJGJDDDCPXPKQ-JYUUXGOASA-N. The full InChI is InChI=1S/C37H34N4O3/c1-24-13-14-28(21-38-24)27-9-6-7-25(19-27)22-41-35-18-17-30(44-23-29-16-15-26-8-2-5-12-33(26)39-29)20-34(35)40-36(41)31-10-3-4-11-32(31)37(42)43/h2,5-9,12-21,31-32H,3-4,10-11,22-23H2,1H3,(H,42,43)/t31?,32-/m0/s1.
What are the key properties of (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid?
(1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 582.70 g/mol, XLogP of 7.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[1-[[3-(6-methyl-3-pyridinyl)phenyl]methyl]-5-(quinolin-2-ylmethoxy)benzimidazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90440791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).