6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide

About 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide

6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide (PubChem CID 163534438) has the molecular formula C35H46N8O2 and a molecular weight of 610.81 g/mol. Its IUPAC name is 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

Compound Name	6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide
PubChem CID	163534438
Molecular Formula	C35H46N8O2
Molecular Weight	610.81 g/mol
Exact Mass	610.37
IUPAC Name	6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide
SMILES	Cc1ccc2c(c1)C(C)N(C1CCOCC1)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc1-2
InChI	InChI=1S/C35H46N8O2/c1-23-4-9-29-30(22-23)24(2)43(28-12-20-45-21-13-28)35-31(29)38-32(33(36)44)34(39-35)37-25-5-7-26(8-6-25)41-14-10-27(11-15-41)42-18-16-40(3)17-19-42/h4-9,22,24,27-28H,10-21H2,1-3H3,(H2,36,44)(H,37,39)
InChIKey	DVTBZECUZHIPIE-UHFFFAOYSA-N
XLogP	4.57
TPSA	103.09 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	6
Heavy Atoms	45
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.81
LogP ≤ 5	4.57
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide?

The IUPAC name of 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide (CID 163534438) is 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide.

What is the SMILES notation for 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide?

The canonical SMILES for 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide is Cc1ccc2c(c1)C(C)N(C1CCOCC1)c1nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc1-2.

What is the InChIKey of 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide?

The InChIKey is DVTBZECUZHIPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N8O2/c1-23-4-9-29-30(22-23)24(2)43(28-12-20-45-21-13-28)35-31(29)38-32(33(36)44)34(39-35)37-25-5-7-26(8-6-25)41-14-10-27(11-15-41)42-18-16-40(3)17-19-42/h4-9,22,24,27-28H,10-21H2,1-3H3,(H2,36,44)(H,37,39).

What are the key properties of 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide?

6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 610.81 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-dimethyl-3-[4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-5-(oxan-4-yl)-6H-pyrazino[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 163534438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).