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

C29H29N6OS+ — CID 123688947

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

4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol (PubChem CID 123688947) has the molecular formula C29H29N6OS+ and a molecular weight of 509.66 g/mol. Its IUPAC name is 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol.

Molecular Properties

• Compound Name: 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol
• PubChem CID: 123688947
• Molecular Formula: C29H29N6OS+
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.21
• IUPAC Name: 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol
• SMILES: SC1COCCN1C1(N(c2ccc3ccc(-c4ccccc4)nc3c2)[N+]23C=CN=CC2=CN=C3)CCC1
• InChI: InChI=1S/C29H28N6OS/c37-28-20-36-16-14-33(28)29(11-4-12-29)34(35-15-13-30-18-25(35)19-31-21-35)24-9-7-23-8-10-26(32-27(23)17-24)22-5-2-1-3-6-22/h1-3,5-10,13,15,17-19,21,28H,4,11-12,14,16,20H2/p+1
• InChIKey: CWXYZHGIZBRXHL-UHFFFAOYSA-O
• XLogP: 5.35
• TPSA: 53.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol (CID 123688947) is 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol.

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

The canonical SMILES for 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol is SC1COCCN1C1(N(c2ccc3ccc(-c4ccccc4)nc3c2)[N+]23C=CN=CC2=CN=C3)CCC1.

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

The InChIKey is CWXYZHGIZBRXHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H28N6OS/c37-28-20-36-16-14-33(28)29(11-4-12-29)34(35-15-13-30-18-25(35)19-31-21-35)24-9-7-23-8-10-26(32-27(23)17-24)22-5-2-1-3-6-22/h1-3,5-10,13,15,17-19,21,28H,4,11-12,14,16,20H2/p+1.

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

4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol has a molecular weight of 509.66 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[imidazo[1,5-a]pyrazin-4-ium-4-yl-(2-phenylquinolin-7-yl)amino]cyclobutyl]morpholine-3-thiol is sourced from PubChem (CID 123688947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).