5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid

C29H33N3O5 — CID 67783525

IUPAC5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)O)N(C(C)=O)CC2
InChIInChI=1S/C29H33N3O5/c1-6-24-30-23-15-16-31(18(2)33)26(27(34)35)25(23)32(24)17-19-11-13-20(14-12-19)21-9-7-8-10-22(21)28(36)37-29(3,4)5/h7-14,26H,6,15-17H2,1-5H3,(H,34,35)
InChIKeyYNLUDHSEIUQAKX-UHFFFAOYSA-N
MW503.60 g/mol
LogP4.65
Rot. Bonds6

About 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid

5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid (PubChem CID 67783525) has the molecular formula C29H33N3O5 and a molecular weight of 503.60 g/mol. Its IUPAC name is 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
PubChem CID67783525
Molecular FormulaC29H33N3O5
Molecular Weight503.60 g/mol
Exact Mass503.24
IUPAC Name5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
SMILESCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)O)N(C(C)=O)CC2
InChIInChI=1S/C29H33N3O5/c1-6-24-30-23-15-16-31(18(2)33)26(27(34)35)25(23)32(24)17-19-11-13-20(14-12-19)21-9-7-8-10-22(21)28(36)37-29(3,4)5/h7-14,26H,6,15-17H2,1-5H3,(H,34,35)
InChIKeyYNLUDHSEIUQAKX-UHFFFAOYSA-N
XLogP4.65
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
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
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
2-[4-[[4-ethoxycarbonyl-5-(3-ethoxy-3-oxopropanoyl)-2-propyl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15291708
tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
CID 59830925
methyl 5-acetyl-2-propyl-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate
CID 67696406
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
2-butyl-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]-4,5,6,7-tetrahydroimidazo[4,5-c]pyridine-4-carboxylic acid
CID 139620016
2-O-[[5-ethoxycarbonyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazol-4-yl]methyl] 1-O-ethyl oxalate
CID 10555207

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?
The IUPAC name of 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid (CID 67783525) is 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid.
What is the SMILES notation for 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?
The canonical SMILES for 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid is CCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)O)N(C(C)=O)CC2.
What is the InChIKey of 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?
The InChIKey is YNLUDHSEIUQAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O5/c1-6-24-30-23-15-16-31(18(2)33)26(27(34)35)25(23)32(24)17-19-11-13-20(14-12-19)21-9-7-8-10-22(21)28(36)37-29(3,4)5/h7-14,26H,6,15-17H2,1-5H3,(H,34,35).
What are the key properties of 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid?
5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid is sourced from PubChem (CID 67783525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).