6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide

C31H36N8O2 — CID 163920900

About 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide

6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide (PubChem CID 163920900) has the molecular formula C31H36N8O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide.

Molecular Properties

• Compound Name: 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide
• PubChem CID: 163920900
• Molecular Formula: C31H36N8O2
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.30
• IUPAC Name: 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide
• SMILES: [H]/N=c1\c2ccccc2c2nc(C(N)=O)c(Nc3ccc(N4CCC5(CC4)CN(C)C5)cc3)nc2n1C1CCOCC1
• InChI: InChI=1S/C31H36N8O2/c1-37-18-31(19-37)12-14-38(15-13-31)21-8-6-20(7-9-21)34-29-26(28(33)40)35-25-23-4-2-3-5-24(23)27(32)39(30(25)36-29)22-10-16-41-17-11-22/h2-9,22,32H,10-19H2,1H3,(H2,33,40)(H,34,36)/b32-27+
• InChIKey: RAHYUECEIVALOS-QVAGMWBUSA-N
• XLogP: 3.79
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

The IUPAC name of 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide (CID 163920900) is 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide.

What is the SMILES notation for 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

The canonical SMILES for 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide is [H]/N=c1\c2ccccc2c2nc(C(N)=O)c(Nc3ccc(N4CCC5(CC4)CN(C)C5)cc3)nc2n1C1CCOCC1.

What is the InChIKey of 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

The InChIKey is RAHYUECEIVALOS-QVAGMWBUSA-N. The full InChI is InChI=1S/C31H36N8O2/c1-37-18-31(19-37)12-14-38(15-13-31)21-8-6-20(7-9-21)34-29-26(28(33)40)35-25-23-4-2-3-5-24(23)27(32)39(30(25)36-29)22-10-16-41-17-11-22/h2-9,22,32H,10-19H2,1H3,(H2,33,40)(H,34,36)/b32-27+.

What are the key properties of 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide?

6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-imino-3-[4-(2-methyl-2,7-diazaspiro[3.5]nonan-7-yl)anilino]-5-(oxan-4-yl)pyrazino[2,3-c]isoquinoline-2-carboxamide is sourced from PubChem (CID 163920900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).