methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate

C29H29N5O4 — CID 171809849

About methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate

methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate (PubChem CID 171809849) has the molecular formula C29H29N5O4 and a molecular weight of 511.58 g/mol. Its IUPAC name is methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate
• PubChem CID: 171809849
• Molecular Formula: C29H29N5O4
• Molecular Weight: 511.58 g/mol
• Exact Mass: 511.22
• IUPAC Name: methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate
• SMILES: COC(=O)c1ccc(-c2cc3cccc(-c4nc(C5CCOCC5)n5c4CN(C)C(=O)C5C)c3cn2)cn1
• InChI: InChI=1S/C29H29N5O4/c1-17-28(35)33(2)16-25-26(32-27(34(17)25)18-9-11-38-12-10-18)21-6-4-5-19-13-24(31-15-22(19)21)20-7-8-23(30-14-20)29(36)37-3/h4-8,13-15,17-18H,9-12,16H2,1-3H3
• InChIKey: RGEODAVBOUNVAE-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 99.44 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.58
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate?

The IUPAC name of methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate (CID 171809849) is methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate.

What is the SMILES notation for methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate?

The canonical SMILES for methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate is COC(=O)c1ccc(-c2cc3cccc(-c4nc(C5CCOCC5)n5c4CN(C)C(=O)C5C)c3cn2)cn1.

What is the InChIKey of methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate?

The InChIKey is RGEODAVBOUNVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O4/c1-17-28(35)33(2)16-25-26(32-27(34(17)25)18-9-11-38-12-10-18)21-6-4-5-19-13-24(31-15-22(19)21)20-7-8-23(30-14-20)29(36)37-3/h4-8,13-15,17-18H,9-12,16H2,1-3H3.

What are the key properties of methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate?

methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate has a molecular weight of 511.58 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[8-[5,7-dimethyl-3-(oxan-4-yl)-6-oxo-5,8-dihydroimidazo[1,5-a]pyrazin-1-yl]isoquinolin-3-yl]pyridine-2-carboxylate is sourced from PubChem (CID 171809849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).