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

C33H40N8O3 — CID 163789244

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

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide (PubChem CID 163789244) has the molecular formula C33H40N8O3 and a molecular weight of 596.74 g/mol. Its IUPAC name is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide
• PubChem CID: 163789244
• Molecular Formula: C33H40N8O3
• Molecular Weight: 596.74 g/mol
• Exact Mass: 596.32
• IUPAC Name: 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide
• SMILES: CN1CCN(C2CCN(c3ccc(Nc4nc5c(nc4C(N)=O)c4ccccc4c(=O)n5C4CCOCC4)cc3)CC2)CC1
• InChI: InChI=1S/C33H40N8O3/c1-38-16-18-40(19-17-38)24-10-14-39(15-11-24)23-8-6-22(7-9-23)35-31-29(30(34)42)36-28-26-4-2-3-5-27(26)33(43)41(32(28)37-31)25-12-20-44-21-13-25/h2-9,24-25H,10-21H2,1H3,(H2,34,42)(H,35,37)
• InChIKey: MVGHJPXSKSDPNM-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 121.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.74
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide (CID 163789244) is 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide.

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

The canonical SMILES for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide is CN1CCN(C2CCN(c3ccc(Nc4nc5c(nc4C(N)=O)c4ccccc4c(=O)n5C4CCOCC4)cc3)CC2)CC1.

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

The InChIKey is MVGHJPXSKSDPNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O3/c1-38-16-18-40(19-17-38)24-10-14-39(15-11-24)23-8-6-22(7-9-23)35-31-29(30(34)42)36-28-26-4-2-3-5-27(26)33(43)41(32(28)37-31)25-12-20-44-21-13-25/h2-9,24-25H,10-21H2,1H3,(H2,34,42)(H,35,37).

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

3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 596.74 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6-oxopyrazino[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 163789244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).