(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol

C29H29N6O+ — CID 87470196

About (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol

(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol (PubChem CID 87470196) has the molecular formula C29H29N6O+ and a molecular weight of 477.59 g/mol. Its IUPAC name is (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol.

Molecular Properties

• Compound Name: (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
• PubChem CID: 87470196
• Molecular Formula: C29H29N6O+
• Molecular Weight: 477.59 g/mol
• Exact Mass: 477.24
• IUPAC Name: (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol
• SMILES: N[N+]12C=CN=CC1=C(C1CC(N3CC[C@@H](O)C3)C1)N=C2c1ccc2ccc(-c3ccccc3)nc2c1
• InChI: InChI=1S/C29H29N6O/c30-35-13-11-31-17-27(35)28(22-14-23(15-22)34-12-10-24(36)18-34)33-29(35)21-7-6-20-8-9-25(32-26(20)16-21)19-4-2-1-3-5-19/h1-9,11,13,16-17,22-24,36H,10,12,14-15,18,30H2/q+1/t22?,23?,24-,35?/m1/s1
• InChIKey: PMCPQTAOTVRVCH-JOYSBDGOSA-N
• XLogP: 3.96
• TPSA: 87.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.59
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol?

The IUPAC name of (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol (CID 87470196) is (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol.

What is the SMILES notation for (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol?

The canonical SMILES for (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol is N[N+]12C=CN=CC1=C(C1CC(N3CC[C@@H](O)C3)C1)N=C2c1ccc2ccc(-c3ccccc3)nc2c1.

What is the InChIKey of (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol?

The InChIKey is PMCPQTAOTVRVCH-JOYSBDGOSA-N. The full InChI is InChI=1S/C29H29N6O/c30-35-13-11-31-17-27(35)28(22-14-23(15-22)34-12-10-24(36)18-34)33-29(35)21-7-6-20-8-9-25(32-26(20)16-21)19-4-2-1-3-5-19/h1-9,11,13,16-17,22-24,36H,10,12,14-15,18,30H2/q+1/t22?,23?,24-,35?/m1/s1.

What are the key properties of (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol?

(3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol has a molecular weight of 477.59 g/mol, XLogP of 3.96, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[3-[4-amino-3-(2-phenylquinolin-7-yl)imidazo[1,5-a]pyrazin-4-ium-1-yl]cyclobutyl]pyrrolidin-3-ol is sourced from PubChem (CID 87470196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).