3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid

C29H37N7O10 — CID 19911476

About 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid

3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid (PubChem CID 19911476) has the molecular formula C29H37N7O10 and a molecular weight of 643.65 g/mol. Its IUPAC name is 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid
• PubChem CID: 19911476
• Molecular Formula: C29H37N7O10
• Molecular Weight: 643.65 g/mol
• Exact Mass: 643.26
• IUPAC Name: 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid
• SMILES: CCOCCn1c(CN2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O
• InChI: InChI=1S/C25H33N7O2.2C2H2O4/c1-2-34-18-17-32-23(27-21-8-5-10-26-24(21)32)19-30-15-13-29(14-16-30)11-6-12-31-22-9-4-3-7-20(22)28-25(31)33;2*3-1(4)2(5)6/h3-5,7-10H,2,6,11-19H2,1H3,(H,28,33);2*(H,3,4)(H,5,6)
• InChIKey: FANHPUKATZPODI-UHFFFAOYSA-N
• XLogP: 0.63
• TPSA: 233.41 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.65
LogP ≤ 5	0.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid?

The IUPAC name of 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid (CID 19911476) is 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid.

What is the SMILES notation for 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid?

The canonical SMILES for 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid is CCOCCn1c(CN2CCN(CCCn3c(=O)[nH]c4ccccc43)CC2)nc2cccnc21.O=C(O)C(=O)O.O=C(O)C(=O)O.

What is the InChIKey of 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid?

The InChIKey is FANHPUKATZPODI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O2.2C2H2O4/c1-2-34-18-17-32-23(27-21-8-5-10-26-24(21)32)19-30-15-13-29(14-16-30)11-6-12-31-22-9-4-3-7-20(22)28-25(31)33;2*3-1(4)2(5)6/h3-5,7-10H,2,6,11-19H2,1H3,(H,28,33);2*(H,3,4)(H,5,6).

What are the key properties of 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid?

3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid has a molecular weight of 643.65 g/mol, XLogP of 0.63, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[[3-(2-ethoxyethyl)imidazo[4,5-b]pyridin-2-yl]methyl]piperazin-1-yl]propyl]-1H-benzimidazol-2-one;oxalic acid is sourced from PubChem (CID 19911476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).