4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid

C39H43N3O3 — CID 10886546

About 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid

4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid (PubChem CID 10886546) has the molecular formula C39H43N3O3 and a molecular weight of 601.79 g/mol. Its IUPAC name is 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid.

Molecular Properties

• Compound Name: 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid
• PubChem CID: 10886546
• Molecular Formula: C39H43N3O3
• Molecular Weight: 601.79 g/mol
• Exact Mass: 601.33
• IUPAC Name: 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid
• SMILES: CC(C)Cc1ccc(C(Nc2cccc(C(=O)c3nc(CCCC(=O)O)n4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1
• InChI: InChI=1S/C39H43N3O3/c1-26(2)23-28-14-18-30(19-15-28)37(31-20-16-29(17-21-31)24-27(3)4)40-33-10-7-9-32(25-33)39(45)38-34-11-5-6-22-42(34)35(41-38)12-8-13-36(43)44/h5-7,9-11,14-22,25-27,37,40H,8,12-13,23-24H2,1-4H3,(H,43,44)
• InChIKey: PGRGEIMNUMKTCX-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 83.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.79
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid?

The IUPAC name of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid (CID 10886546) is 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid.

What is the SMILES notation for 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid?

The canonical SMILES for 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid is CC(C)Cc1ccc(C(Nc2cccc(C(=O)c3nc(CCCC(=O)O)n4ccccc34)c2)c2ccc(CC(C)C)cc2)cc1.

What is the InChIKey of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid?

The InChIKey is PGRGEIMNUMKTCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43N3O3/c1-26(2)23-28-14-18-30(19-15-28)37(31-20-16-29(17-21-31)24-27(3)4)40-33-10-7-9-32(25-33)39(45)38-34-11-5-6-22-42(34)35(41-38)12-8-13-36(43)44/h5-7,9-11,14-22,25-27,37,40H,8,12-13,23-24H2,1-4H3,(H,43,44).

What are the key properties of 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid?

4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid has a molecular weight of 601.79 g/mol, XLogP of 8.57, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoic acid is sourced from PubChem (CID 10886546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).