2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C31H38N4O4 — CID 22553251

About 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 22553251) has the molecular formula C31H38N4O4 and a molecular weight of 530.67 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 22553251
• Molecular Formula: C31H38N4O4
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.29
• IUPAC Name: 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: CC1CC(C)CN(CCCNC(=O)C2(C)Cn3c(cc4ccccc43)C(=O)N2Cc2ccc3c(c2)OCO3)C1
• InChI: InChI=1S/C31H38N4O4/c1-21-13-22(2)17-33(16-21)12-6-11-32-30(37)31(3)19-34-25-8-5-4-7-24(25)15-26(34)29(36)35(31)18-23-9-10-27-28(14-23)39-20-38-27/h4-5,7-10,14-15,21-22H,6,11-13,16-20H2,1-3H3,(H,32,37)
• InChIKey: SSUMQGHCOWKZDT-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 76.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 22553251) is 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is CC1CC(C)CN(CCCNC(=O)C2(C)Cn3c(cc4ccccc43)C(=O)N2Cc2ccc3c(c2)OCO3)C1.

What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is SSUMQGHCOWKZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N4O4/c1-21-13-22(2)17-33(16-21)12-6-11-32-30(37)31(3)19-34-25-8-5-4-7-24(25)15-26(34)29(36)35(31)18-23-9-10-27-28(14-23)39-20-38-27/h4-5,7-10,14-15,21-22H,6,11-13,16-20H2,1-3H3,(H,32,37).

What are the key properties of 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 530.67 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1,3-benzodioxol-5-ylmethyl)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 22553251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).