4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid

C22H21N3O4 — CID 70916323

IUPAC4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2)nc2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C22H21N3O4/c1-24-19-13-25(22(28)29-14-15-5-3-2-4-6-15)12-11-18(19)23-20(24)16-7-9-17(10-8-16)21(26)27/h2-10H,11-14H2,1H3,(H,26,27)
InChIKeyJHYIPSYHFQDWAW-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.48
Rot. Bonds4

About 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid

4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid (PubChem CID 70916323) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
PubChem CID70916323
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
SMILESCn1c(-c2ccc(C(=O)O)cc2)nc2c1CN(C(=O)OCc1ccccc1)CC2
InChIInChI=1S/C22H21N3O4/c1-24-19-13-25(22(28)29-14-15-5-3-2-4-6-15)12-11-18(19)23-20(24)16-7-9-17(10-8-16)21(26)27/h2-10H,11-14H2,1H3,(H,26,27)
InChIKeyJHYIPSYHFQDWAW-UHFFFAOYSA-N
XLogP3.48
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid with MolForge

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Related Compounds

benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
CID 143944128
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
[(E)-but-2-en-2-yl] 4-[(3-methyl-2-phenyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methyl]benzoate
CID 143944114
benzyl 2-(3,4,5-trifluorophenyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 122461098
benzyl 3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 15326864
benzyl 4-(4-methylphenoxy)-2-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 42855421
benzyl 6-acetyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 133061367
benzyl 2-sulfamoyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-5-carboxylate
CID 22406958
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carboxylate
CID 58417718
benzyl 8-methyl-3,5-dipyrrolidin-1-yl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5-tetraene-12-carboxylate
CID 10766397

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid?
The IUPAC name of 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid (CID 70916323) is 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid.
What is the SMILES notation for 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid?
The canonical SMILES for 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid is Cn1c(-c2ccc(C(=O)O)cc2)nc2c1CN(C(=O)OCc1ccccc1)CC2.
What is the InChIKey of 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid?
The InChIKey is JHYIPSYHFQDWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-24-19-13-25(22(28)29-14-15-5-3-2-4-6-15)12-11-18(19)23-20(24)16-7-9-17(10-8-16)21(26)27/h2-10H,11-14H2,1H3,(H,26,27).
What are the key properties of 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid?
4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid has a molecular weight of 391.43 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid is sourced from PubChem (CID 70916323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).