4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid

C35H35N5O6 — CID 90311635

About 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid (PubChem CID 90311635) has the molecular formula C35H35N5O6 and a molecular weight of 621.69 g/mol. Its IUPAC name is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
• PubChem CID: 90311635
• Molecular Formula: C35H35N5O6
• Molecular Weight: 621.69 g/mol
• Exact Mass: 621.26
• IUPAC Name: 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid
• SMILES: COc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C(=O)O)cc4)c23)c(OC)c1
• InChI: InChI=1S/C35H35N5O6/c1-44-28-15-14-26(29(19-28)45-2)20-37-32-31-30(24-10-12-25(13-11-24)34(41)42)38-33(40(31)18-16-36-32)27-9-6-17-39(21-27)35(43)46-22-23-7-4-3-5-8-23/h3-5,7-8,10-16,18-19,27H,6,9,17,20-22H2,1-2H3,(H,36,37)(H,41,42)/t27-/m1/s1
• InChIKey: FVYUVABCQWQVDY-HHHXNRCGSA-N
• XLogP: 6.24
• TPSA: 127.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid?

The IUPAC name of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid (CID 90311635) is 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid.

What is the SMILES notation for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid?

The canonical SMILES for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid is COc1ccc(CNc2nccn3c([C@@H]4CCCN(C(=O)OCc5ccccc5)C4)nc(-c4ccc(C(=O)O)cc4)c23)c(OC)c1.

What is the InChIKey of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid?

The InChIKey is FVYUVABCQWQVDY-HHHXNRCGSA-N. The full InChI is InChI=1S/C35H35N5O6/c1-44-28-15-14-26(29(19-28)45-2)20-37-32-31-30(24-10-12-25(13-11-24)34(41)42)38-33(40(31)18-16-36-32)27-9-6-17-39(21-27)35(43)46-22-23-7-4-3-5-8-23/h3-5,7-8,10-16,18-19,27H,6,9,17,20-22H2,1-2H3,(H,36,37)(H,41,42)/t27-/m1/s1.

What are the key properties of 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid?

4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid has a molecular weight of 621.69 g/mol, XLogP of 6.24, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(2,4-dimethoxyphenyl)methylamino]-3-[(3R)-1-phenylmethoxycarbonylpiperidin-3-yl]imidazo[1,5-a]pyrazin-1-yl]benzoic acid is sourced from PubChem (CID 90311635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).