(7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one

C30H31N5O2 — CID 145113859

About (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one

(7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one (PubChem CID 145113859) has the molecular formula C30H31N5O2 and a molecular weight of 493.61 g/mol. Its IUPAC name is (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one.

Molecular Properties

• Compound Name: (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
• PubChem CID: 145113859
• Molecular Formula: C30H31N5O2
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.25
• IUPAC Name: (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
• SMILES: COc1ccccc1[C@@H](C)c1ccc(-c2nc([C@@H]3CC[C@H]4C=CCC(=O)N4C3)n3ccnc(N)c23)cc1
• InChI: InChI=1S/C30H31N5O2/c1-19(24-7-3-4-8-25(24)37-2)20-10-12-21(13-11-20)27-28-29(31)32-16-17-34(28)30(33-27)22-14-15-23-6-5-9-26(36)35(23)18-22/h3-8,10-13,16-17,19,22-23H,9,14-15,18H2,1-2H3,(H2,31,32)/t19-,22+,23+/m0/s1
• InChIKey: AVKHCRKPYQQTLT-WWPVKYPJSA-N
• XLogP: 5.17
• TPSA: 85.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?

The IUPAC name of (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one (CID 145113859) is (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one.

What is the SMILES notation for (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?

The canonical SMILES for (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one is COc1ccccc1[C@@H](C)c1ccc(-c2nc([C@@H]3CC[C@H]4C=CCC(=O)N4C3)n3ccnc(N)c23)cc1.

What is the InChIKey of (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?

The InChIKey is AVKHCRKPYQQTLT-WWPVKYPJSA-N. The full InChI is InChI=1S/C30H31N5O2/c1-19(24-7-3-4-8-25(24)37-2)20-10-12-21(13-11-20)27-28-29(31)32-16-17-34(28)30(33-27)22-14-15-23-6-5-9-26(36)35(23)18-22/h3-8,10-13,16-17,19,22-23H,9,14-15,18H2,1-2H3,(H2,31,32)/t19-,22+,23+/m0/s1.

What are the key properties of (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one?

(7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one has a molecular weight of 493.61 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(2-methoxyphenyl)ethyl]phenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 145113859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).