1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid

C34H37N5O4 — CID 151481079

IUPAC1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid
SMILESCOc1c(C)cnc(CN(Cc2ncc(C)c(OC)c2C)CC(c2ccccc2)n2cnc3cc(C(=O)O)ccc32)c1C
InChIInChI=1S/C34H37N5O4/c1-21-15-35-28(23(3)32(21)42-5)17-38(18-29-24(4)33(43-6)22(2)16-36-29)19-31(25-10-8-7-9-11-25)39-20-37-27-14-26(34(40)41)12-13-30(27)39/h7-16,20,31H,17-19H2,1-6H3,(H,40,41)
InChIKeyPMMFEPHBASEEIH-UHFFFAOYSA-N
MW579.70 g/mol
LogP6.07
Rot. Bonds11

About 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid

1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid (PubChem CID 151481079) has the molecular formula C34H37N5O4 and a molecular weight of 579.70 g/mol. Its IUPAC name is 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid
PubChem CID151481079
Molecular FormulaC34H37N5O4
Molecular Weight579.70 g/mol
Exact Mass579.28
IUPAC Name1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid
SMILESCOc1c(C)cnc(CN(Cc2ncc(C)c(OC)c2C)CC(c2ccccc2)n2cnc3cc(C(=O)O)ccc32)c1C
InChIInChI=1S/C34H37N5O4/c1-21-15-35-28(23(3)32(21)42-5)17-38(18-29-24(4)33(43-6)22(2)16-36-29)19-31(25-10-8-7-9-11-25)39-20-37-27-14-26(34(40)41)12-13-30(27)39/h7-16,20,31H,17-19H2,1-6H3,(H,40,41)
InChIKeyPMMFEPHBASEEIH-UHFFFAOYSA-N
XLogP6.07
TPSA102.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-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

Related Compounds

2-[(4-{6-[(2,4-difluorophenyl)methoxy]pyridin-2-yl}piperidin-1-yl)methyl]-1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-benzimidazole-6-carboxylic acid
CID 134611223
5-Substituted 1-Phenylbenzimidazole 42
CID 5328532
Methyl 4-(7-fluoro-6-pyridin-4-ylbenzimidazol-1-yl)benzoate
CID 146316027
2-[4-(Benzyloxy)phenyl]-1-cyclohexyl-1h-benzimidazole-5-carboxylic acid
CID 491098
1-Cyclohexyl-2-[4-(5-phenylpentoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10140778
2-[4-(Biphenyl-2-ylmethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10141859
2-[4-(Biphenyl-2-yloxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10163324
2-(4-Benzhydryloxyphenyl)-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10185481
2-[4-[[5-Chloro-2-(3-pyridyl)phenyl]methoxy]phenyl]-1-cyclohexyl-benzimidazole-5-carboxylic acid
CID 10187091
1-Cyclohexyl-2-[4-(2,2-diphenylethoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10229600
2-[4-(2-Biphenyl-2-yl-ethoxy)-phenyl]-1-cyclohexyl-1H-benzoimidazole-5-carboxylic acid
CID 10229601
1-Cyclohexyl-2-[4-(3-phenylpropoxy)phenyl]benzimidazole-5-carboxylic acid
CID 10275979

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid (CID 151481079) is 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid is COc1c(C)cnc(CN(Cc2ncc(C)c(OC)c2C)CC(c2ccccc2)n2cnc3cc(C(=O)O)ccc32)c1C.
What is the InChIKey of 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid?
The InChIKey is PMMFEPHBASEEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37N5O4/c1-21-15-35-28(23(3)32(21)42-5)17-38(18-29-24(4)33(43-6)22(2)16-36-29)19-31(25-10-8-7-9-11-25)39-20-37-27-14-26(34(40)41)12-13-30(27)39/h7-16,20,31H,17-19H2,1-6H3,(H,40,41).
What are the key properties of 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid?
1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid has a molecular weight of 579.70 g/mol, XLogP of 6.07, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]amino]-1-phenylethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 151481079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).