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

C41H47N3O3 — CID 10875915

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

ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate (PubChem CID 10875915) has the molecular formula C41H47N3O3 and a molecular weight of 629.85 g/mol. Its IUPAC name is ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate
• PubChem CID: 10875915
• Molecular Formula: C41H47N3O3
• Molecular Weight: 629.85 g/mol
• Exact Mass: 629.36
• IUPAC Name: ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate
• SMILES: CCOC(=O)CCCc1nc(C(=O)c2cccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)n2ccccc12
• InChI: InChI=1S/C41H47N3O3/c1-6-47-38(45)15-10-13-36-37-14-7-8-24-44(37)41(43-36)40(46)34-11-9-12-35(27-34)42-39(32-20-16-30(17-21-32)25-28(2)3)33-22-18-31(19-23-33)26-29(4)5/h7-9,11-12,14,16-24,27-29,39,42H,6,10,13,15,25-26H2,1-5H3
• InChIKey: JAYZQTLMKSUXGZ-UHFFFAOYSA-N
• XLogP: 9.05
• TPSA: 72.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.85
LogP ≤ 5	9.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate (CID 10875915) is ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate.

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

The canonical SMILES for ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate is CCOC(=O)CCCc1nc(C(=O)c2cccc(NC(c3ccc(CC(C)C)cc3)c3ccc(CC(C)C)cc3)c2)n2ccccc12.

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

The InChIKey is JAYZQTLMKSUXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47N3O3/c1-6-47-38(45)15-10-13-36-37-14-7-8-24-44(37)41(43-36)40(46)34-11-9-12-35(27-34)42-39(32-20-16-30(17-21-32)25-28(2)3)33-22-18-31(19-23-33)26-29(4)5/h7-9,11-12,14,16-24,27-29,39,42H,6,10,13,15,25-26H2,1-5H3.

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

ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate has a molecular weight of 629.85 g/mol, XLogP of 9.05, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[3-[bis[4-(2-methylpropyl)phenyl]methylamino]benzoyl]imidazo[1,5-a]pyridin-1-yl]butanoate is sourced from PubChem (CID 10875915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).