4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

C37H42N7O2+ — CID 89387349

About 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide

4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (PubChem CID 89387349) has the molecular formula C37H42N7O2+ and a molecular weight of 616.79 g/mol. Its IUPAC name is 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
• PubChem CID: 89387349
• Molecular Formula: C37H42N7O2+
• Molecular Weight: 616.79 g/mol
• Exact Mass: 616.34
• IUPAC Name: 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide
• SMILES: Nc1nccn2c(C3CCC[N@+](C=O)(C45CC6CC(CC(C6)C4)C5)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12
• InChI: InChI=1S/C37H41N7O2/c38-34-33-32(27-5-7-28(8-6-27)36(46)41-31-17-29(9-10-39-31)26-3-4-26)42-35(43(33)12-11-40-34)30-2-1-13-44(21-30,22-45)37-18-23-14-24(19-37)16-25(15-23)20-37/h5-12,17,22-26,30H,1-4,13-16,18-21H2,(H2-,38,39,40,41,46)/p+1/t23?,24?,25?,30?,37?,44-/m0/s1
• InChIKey: ZWASXHIXQHLSNQ-NPEYAOCRSA-O
• XLogP: 6.32
• TPSA: 115.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.79
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide (CID 89387349) is 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is Nc1nccn2c(C3CCC[N@+](C=O)(C45CC6CC(CC(C6)C4)C5)C3)nc(-c3ccc(C(=O)Nc4cc(C5CC5)ccn4)cc3)c12.

What is the InChIKey of 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

The InChIKey is ZWASXHIXQHLSNQ-NPEYAOCRSA-O. The full InChI is InChI=1S/C37H41N7O2/c38-34-33-32(27-5-7-28(8-6-27)36(46)41-31-17-29(9-10-39-31)26-3-4-26)42-35(43(33)12-11-40-34)30-2-1-13-44(21-30,22-45)37-18-23-14-24(19-37)16-25(15-23)20-37/h5-12,17,22-26,30H,1-4,13-16,18-21H2,(H2-,38,39,40,41,46)/p+1/t23?,24?,25?,30?,37?,44-/m0/s1.

What are the key properties of 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide?

4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide has a molecular weight of 616.79 g/mol, XLogP of 6.32, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(1R)-1-(1-adamantyl)-1-formylpiperidin-1-ium-3-yl]-8-aminoimidazo[1,5-a]pyrazin-1-yl]-N-(4-cyclopropyl-2-pyridinyl)benzamide is sourced from PubChem (CID 89387349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).