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

C35H39N3O4 — CID 139620044

About 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

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 (PubChem CID 139620044) has the molecular formula C35H39N3O4 and a molecular weight of 565.71 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 139620044
• Molecular Formula: C35H39N3O4
• Molecular Weight: 565.71 g/mol
• Exact Mass: 565.29
• IUPAC Name: 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
• SMILES: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)O)N(Cc1ccccc1)CC2
• InChI: InChI=1S/C35H39N3O4/c1-5-11-30-36-29-20-21-37(22-24-12-7-6-8-13-24)32(33(39)40)31(29)38(30)23-25-16-18-26(19-17-25)27-14-9-10-15-28(27)34(41)42-35(2,3)4/h6-10,12-19,32H,5,11,20-23H2,1-4H3,(H,39,40)
• InChIKey: LJGCKSOSIGRSFC-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 84.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.71
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)OC(C)(C)C)cc1)C(C(=O)O)N(Cc1ccccc1)CC2.

What is the InChIKey of 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?

The InChIKey is LJGCKSOSIGRSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N3O4/c1-5-11-30-36-29-20-21-37(22-24-12-7-6-8-13-24)32(33(39)40)31(29)38(30)23-25-16-18-26(19-17-25)27-14-9-10-15-28(27)34(41)42-35(2,3)4/h6-10,12-19,32H,5,11,20-23H2,1-4H3,(H,39,40).

What are the key properties of 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?

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 has a molecular weight of 565.71 g/mol, XLogP of 6.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 139620044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).