2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

C32H50N4O3 — CID 143131046

About 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide

2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 143131046) has the molecular formula C32H50N4O3 and a molecular weight of 538.78 g/mol. Its IUPAC name is 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 143131046
• Molecular Formula: C32H50N4O3
• Molecular Weight: 538.78 g/mol
• Exact Mass: 538.39
• IUPAC Name: 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)CC(C)(C(=O)NC1CCCCCC1)N(CCCN(CC(C)C)CC(C)C)C3=O
• InChI: InChI=1S/C32H50N4O3/c1-23(2)20-34(21-24(3)4)16-11-17-36-30(37)29-18-25-14-15-27(39-6)19-28(25)35(29)22-32(36,5)31(38)33-26-12-9-7-8-10-13-26/h14-15,18-19,23-24,26H,7-13,16-17,20-22H2,1-6H3,(H,33,38)
• InChIKey: ANYXCJJEKXCLIQ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 66.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.78
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 143131046) is 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)CC(C)(C(=O)NC1CCCCCC1)N(CCCN(CC(C)C)CC(C)C)C3=O.

What is the InChIKey of 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is ANYXCJJEKXCLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N4O3/c1-23(2)20-34(21-24(3)4)16-11-17-36-30(37)29-18-25-14-15-27(39-6)19-28(25)35(29)22-32(36,5)31(38)33-26-12-9-7-8-10-13-26/h14-15,18-19,23-24,26H,7-13,16-17,20-22H2,1-6H3,(H,33,38).

What are the key properties of 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 538.78 g/mol, XLogP of 5.71, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[bis(2-methylpropyl)amino]propyl]-N-cycloheptyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 143131046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).