methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate

C33H38N2O4 — CID 54207573

About methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate

methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate (PubChem CID 54207573) has the molecular formula C33H38N2O4 and a molecular weight of 526.68 g/mol. Its IUPAC name is methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate.

Molecular Properties

• Compound Name: methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
• PubChem CID: 54207573
• Molecular Formula: C33H38N2O4
• Molecular Weight: 526.68 g/mol
• Exact Mass: 526.28
• IUPAC Name: methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate
• SMILES: CCC[C@H](Oc1ccc(C(=O)c2nc(CCCC(=O)OC)n3ccccc23)cc1)c1ccc(CC(C)C)cc1
• InChI: InChI=1S/C33H38N2O4/c1-5-9-29(25-15-13-24(14-16-25)22-23(2)3)39-27-19-17-26(18-20-27)33(37)32-28-10-6-7-21-35(28)30(34-32)11-8-12-31(36)38-4/h6-7,10,13-21,23,29H,5,8-9,11-12,22H2,1-4H3/t29-/m0/s1
• InChIKey: PTPRGXHRWMDDIR-LJAQVGFWSA-N
• XLogP: 7.18
• TPSA: 69.90 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.68
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate (CID 54207573) is methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate.

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

The canonical SMILES for methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate is CCC[C@H](Oc1ccc(C(=O)c2nc(CCCC(=O)OC)n3ccccc23)cc1)c1ccc(CC(C)C)cc1.

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

The InChIKey is PTPRGXHRWMDDIR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H38N2O4/c1-5-9-29(25-15-13-24(14-16-25)22-23(2)3)39-27-19-17-26(18-20-27)33(37)32-28-10-6-7-21-35(28)30(34-32)11-8-12-31(36)38-4/h6-7,10,13-21,23,29H,5,8-9,11-12,22H2,1-4H3/t29-/m0/s1.

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

methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate has a molecular weight of 526.68 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-[4-[(1S)-1-[4-(2-methylpropyl)phenyl]butoxy]benzoyl]imidazo[1,5-a]pyridin-3-yl]butanoate is sourced from PubChem (CID 54207573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).