6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide

C34H42N8O2 — CID 162440805

About 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide

6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide (PubChem CID 162440805) has the molecular formula C34H42N8O2 and a molecular weight of 594.76 g/mol. Its IUPAC name is 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide
• PubChem CID: 162440805
• Molecular Formula: C34H42N8O2
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.34
• IUPAC Name: 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide
• SMILES: C=C1c2ccccc2-c2nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2N1C1CCOCC1
• InChI: InChI=1S/C34H42N8O2/c1-23-28-5-3-4-6-29(28)30-34(42(23)27-13-21-44-22-14-27)38-33(31(37-30)32(35)43)36-24-7-9-25(10-8-24)40-15-11-26(12-16-40)41-19-17-39(2)18-20-41/h3-10,26-27H,1,11-22H2,2H3,(H2,35,43)(H,36,38)
• InChIKey: OYHQASRZAKLLQG-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 103.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

The IUPAC name of 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide (CID 162440805) is 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide.

What is the SMILES notation for 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

The canonical SMILES for 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide is C=C1c2ccccc2-c2nc(C(N)=O)c(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)nc2N1C1CCOCC1.

What is the InChIKey of 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

The InChIKey is OYHQASRZAKLLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N8O2/c1-23-28-5-3-4-6-29(28)30-34(42(23)27-13-21-44-22-14-27)38-33(31(37-30)32(35)43)36-24-7-9-25(10-8-24)40-15-11-26(12-16-40)41-19-17-39(2)18-20-41/h3-10,26-27H,1,11-22H2,2H3,(H2,35,43)(H,36,38).

What are the key properties of 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 594.76 g/mol, XLogP of 4.17, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methylidene-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 162440805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).