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

C31H35N3O7 — CID 15291708

About 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

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 (PubChem CID 15291708) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 15291708
• Molecular Formula: C31H35N3O7
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.25
• IUPAC Name: 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
• SMILES: CCCc1nc2c(n1Cc1ccc(-c3ccccc3C(=O)O)cc1)C(C(=O)OCC)N(C(=O)CC(=O)OCC)CC2
• InChI: InChI=1S/C31H35N3O7/c1-4-9-25-32-24-16-17-33(26(35)18-27(36)40-5-2)29(31(39)41-6-3)28(24)34(25)19-20-12-14-21(15-13-20)22-10-7-8-11-23(22)30(37)38/h7-8,10-15,29H,4-6,9,16-19H2,1-3H3,(H,37,38)
• InChIKey: NUHTWFSUNFPMSH-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 128.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

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

What is the InChIKey of 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?

The InChIKey is NUHTWFSUNFPMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-4-9-25-32-24-16-17-33(26(35)18-27(36)40-5-2)29(31(39)41-6-3)28(24)34(25)19-20-12-14-21(15-13-20)22-10-7-8-11-23(22)30(37)38/h7-8,10-15,29H,4-6,9,16-19H2,1-3H3,(H,37,38).

What are the key properties of 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?

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 has a molecular weight of 561.64 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 15291708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).