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

C33H35N5O3 — CID 145112678

About (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one (PubChem CID 145112678) has the molecular formula C33H35N5O3 and a molecular weight of 549.68 g/mol. Its IUPAC name is (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
• PubChem CID: 145112678
• Molecular Formula: C33H35N5O3
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.27
• IUPAC Name: (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one
• SMILES: COc1cc(-c2nc([C@@H]3CC[C@H]4C=CCC(=O)N4C3)n3ccnc(N)c23)ccc1[C@@](C)(O)c1cccc(C2CC2)c1
• InChI: InChI=1S/C33H35N5O3/c1-33(40,24-6-3-5-21(17-24)20-9-10-20)26-14-12-22(18-27(26)41-2)29-30-31(34)35-15-16-37(30)32(36-29)23-11-13-25-7-4-8-28(39)38(25)19-23/h3-7,12,14-18,20,23,25,40H,8-11,13,19H2,1-2H3,(H2,34,35)/t23-,25-,33+/m1/s1
• InChIKey: JYRSDRQVWMZMJE-RQLSVGFYSA-N
• XLogP: 5.15
• TPSA: 105.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one (CID 145112678) is (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one is COc1cc(-c2nc([C@@H]3CC[C@H]4C=CCC(=O)N4C3)n3ccnc(N)c23)ccc1[C@@](C)(O)c1cccc(C2CC2)c1.

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

The InChIKey is JYRSDRQVWMZMJE-RQLSVGFYSA-N. The full InChI is InChI=1S/C33H35N5O3/c1-33(40,24-6-3-5-21(17-24)20-9-10-20)26-14-12-22(18-27(26)41-2)29-30-31(34)35-15-16-37(30)32(36-29)23-11-13-25-7-4-8-28(39)38(25)19-23/h3-7,12,14-18,20,23,25,40H,8-11,13,19H2,1-2H3,(H2,34,35)/t23-,25-,33+/m1/s1.

What are the key properties of (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]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-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one has a molecular weight of 549.68 g/mol, XLogP of 5.15, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,9aS)-7-[8-amino-1-[4-[(1S)-1-(3-cyclopropylphenyl)-1-hydroxyethyl]-3-methoxyphenyl]imidazo[1,5-a]pyrazin-3-yl]-3,6,7,8,9,9a-hexahydroquinolizin-4-one is sourced from PubChem (CID 145112678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).