1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

C31H35N7 — CID 130348980

About 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine

1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (PubChem CID 130348980) has the molecular formula C31H35N7 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

Molecular Properties

• Compound Name: 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
• PubChem CID: 130348980
• Molecular Formula: C31H35N7
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.30
• IUPAC Name: 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine
• SMILES: C=C/C=C(\C=C/C)c1ccc2ccc(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ccnc(N)c34)cc2n1
• InChI: InChI=1S/C31H35N7/c1-4-6-21(7-5-2)26-11-10-22-8-9-23(20-27(22)34-26)28-29-30(32)33-12-13-38(29)31(35-28)24-18-25(19-24)37-16-14-36(3)15-17-37/h4-13,20,24-25H,1,14-19H2,2-3H3,(H2,32,33)/b7-5-,21-6+
• InChIKey: LVGLTTSQCBPBFC-YOXTUZMYSA-N
• XLogP: 5.17
• TPSA: 75.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?

The IUPAC name of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine (CID 130348980) is 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine.

What is the SMILES notation for 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?

The canonical SMILES for 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is C=C/C=C(\C=C/C)c1ccc2ccc(-c3nc(C4CC(N5CCN(C)CC5)C4)n4ccnc(N)c34)cc2n1.

What is the InChIKey of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?

The InChIKey is LVGLTTSQCBPBFC-YOXTUZMYSA-N. The full InChI is InChI=1S/C31H35N7/c1-4-6-21(7-5-2)26-11-10-22-8-9-23(20-27(22)34-26)28-29-30(32)33-12-13-38(29)31(35-28)24-18-25(19-24)37-16-14-36(3)15-17-37/h4-13,20,24-25H,1,14-19H2,2-3H3,(H2,32,33)/b7-5-,21-6+.

What are the key properties of 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine?

1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine has a molecular weight of 505.67 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3E,5Z)-hepta-1,3,5-trien-4-yl]quinolin-7-yl]-3-[3-(4-methylpiperazin-1-yl)cyclobutyl]imidazo[1,5-a]pyrazin-8-amine is sourced from PubChem (CID 130348980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).