2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

C26H29N3O4 — CID 139620016

IUPAC2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC)cc1)C(C(=O)O)NCC2
InChIInChI=1S/C26H29N3O4/c1-3-4-9-22-28-21-14-15-27-23(25(30)31)24(21)29(22)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)26(32)33-2/h5-8,10-13,23,27H,3-4,9,14-16H2,1-2H3,(H,30,31)
InChIKeySKAZJHXUOXGWMB-UHFFFAOYSA-N
MW447.54 g/mol
LogP4.00
Rot. Bonds8

About 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid

2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 139620016) has the molecular formula C26H29N3O4 and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID139620016
Molecular FormulaC26H29N3O4
Molecular Weight447.54 g/mol
Exact Mass447.22
IUPAC Name2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC)cc1)C(C(=O)O)NCC2
InChIInChI=1S/C26H29N3O4/c1-3-4-9-22-28-21-14-15-27-23(25(30)31)24(21)29(22)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)26(32)33-2/h5-8,10-13,23,27H,3-4,9,14-16H2,1-2H3,(H,30,31)
InChIKeySKAZJHXUOXGWMB-UHFFFAOYSA-N
XLogP4.00
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid with MolForge

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Related Compounds

methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
5-benzyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620044
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]sulfanyl 2-butyl-5-ethyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]imidazole-4-carboxylate
CID 54504034
3-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
CID 67757379
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-[3-butyl-5-oxo-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-1-yl]benzoate
CID 14956758

Frequently Asked Questions

What is the IUPAC name of 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid (CID 139620016) is 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is CCCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC)cc1)C(C(=O)O)NCC2.
What is the InChIKey of 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is SKAZJHXUOXGWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O4/c1-3-4-9-22-28-21-14-15-27-23(25(30)31)24(21)29(22)16-17-10-12-18(13-11-17)19-7-5-6-8-20(19)26(32)33-2/h5-8,10-13,23,27H,3-4,9,14-16H2,1-2H3,(H,30,31).
What are the key properties of 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid?
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 447.54 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 139620016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).