1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

C31H29N5O2 — CID 157387520

About 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one

1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (PubChem CID 157387520) has the molecular formula C31H29N5O2 and a molecular weight of 503.61 g/mol. Its IUPAC name is 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

Molecular Properties

• Compound Name: 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• PubChem CID: 157387520
• Molecular Formula: C31H29N5O2
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.23
• IUPAC Name: 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one
• SMILES: CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Cc3ccccn3)cc2)c2c(C3CC3)nccn12
• InChI: InChI=1S/C31H29N5O2/c1-2-7-27(38)35-18-6-4-9-25(35)31-34-29(30-28(22-14-15-22)33-17-19-36(30)31)23-12-10-21(11-13-23)26(37)20-24-8-3-5-16-32-24/h3,5,8,10-13,16-17,19,22,25H,4,6,9,14-15,18,20H2,1H3/t25-/m0/s1
• InChIKey: IMELZKSNZGFEDN-VWLOTQADSA-N
• XLogP: 5.17
• TPSA: 80.46 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

The IUPAC name of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one (CID 157387520) is 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one.

What is the SMILES notation for 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

The canonical SMILES for 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is CC#CC(=O)N1CCCC[C@H]1c1nc(-c2ccc(C(=O)Cc3ccccn3)cc2)c2c(C3CC3)nccn12.

What is the InChIKey of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

The InChIKey is IMELZKSNZGFEDN-VWLOTQADSA-N. The full InChI is InChI=1S/C31H29N5O2/c1-2-7-27(38)35-18-6-4-9-25(35)31-34-29(30-28(22-14-15-22)33-17-19-36(30)31)23-12-10-21(11-13-23)26(37)20-24-8-3-5-16-32-24/h3,5,8,10-13,16-17,19,22,25H,4,6,9,14-15,18,20H2,1H3/t25-/m0/s1.

What are the key properties of 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one?

1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one has a molecular weight of 503.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-2-[8-cyclopropyl-1-[4-(2-pyridin-2-ylacetyl)phenyl]imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]but-2-yn-1-one is sourced from PubChem (CID 157387520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).