benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

C23H23N3O4 — CID 143944128

IUPACbenzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3c(n2C)CN(C(=O)OCc2ccccc2)CC3)cc1
InChIInChI=1S/C23H23N3O4/c1-25-20-14-26(23(28)30-15-16-6-4-3-5-7-16)13-12-19(20)24-21(25)17-8-10-18(11-9-17)22(27)29-2/h3-11H,12-15H2,1-2H3
InChIKeyMKWGOMBUNWHQQH-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.57
Rot. Bonds4

About benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate

benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (PubChem CID 143944128) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.

Molecular Properties

Compound Namebenzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
PubChem CID143944128
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Namebenzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate
SMILESCOC(=O)c1ccc(-c2nc3c(n2C)CN(C(=O)OCc2ccccc2)CC3)cc1
InChIInChI=1S/C23H23N3O4/c1-25-20-14-26(23(28)30-15-16-6-4-3-5-7-16)13-12-19(20)24-21(25)17-8-10-18(11-9-17)22(27)29-2/h3-11H,12-15H2,1-2H3
InChIKeyMKWGOMBUNWHQQH-UHFFFAOYSA-N
XLogP3.57
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(3-methyl-5-phenylmethoxycarbonyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-2-yl)benzoic acid
CID 70916323
[(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
1-O-benzyl 4-O-methyl 5-hydroxy-2,3,6,7-tetrahydroazepine-1,4-dicarboxylate
CID 59142733
4-O-benzyl 1-O-methyl benzene-1,4-dicarboxylate
CID 595908
benzyl 3-propan-2-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazine-6-carboxylate
CID 137379852
1-O-benzyl 5-O-methyl 4-(3-hydroxyphenyl)-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 58977285
benzyl 4-chloro-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86613161
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 5,6,11-trimethyl-3,4-dihydro-1H-pyrido[4,3-b]carbazole-2-carboxylate
CID 11003857
benzyl 6-formyl-5,8-dimethyl-7-(4-methylphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 129187791

Frequently Asked Questions

What is the IUPAC name of benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The IUPAC name of benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate (CID 143944128) is benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate.
What is the SMILES notation for benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The canonical SMILES for benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is COC(=O)c1ccc(-c2nc3c(n2C)CN(C(=O)OCc2ccccc2)CC3)cc1.
What is the InChIKey of benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
The InChIKey is MKWGOMBUNWHQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-25-20-14-26(23(28)30-15-16-6-4-3-5-7-16)13-12-19(20)24-21(25)17-8-10-18(11-9-17)22(27)29-2/h3-11H,12-15H2,1-2H3.
What are the key properties of benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate?
benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-(4-methoxycarbonylphenyl)-3-methyl-6,7-dihydro-4H-imidazo[4,5-c]pyridine-5-carboxylate is sourced from PubChem (CID 143944128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).