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

C26H27N3O4 — CID 92739693

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

(3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739693) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739693
• Molecular Formula: C26H27N3O4
• Molecular Weight: 445.52 g/mol
• Exact Mass: 445.20
• IUPAC Name: (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: C[C@@]1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H27N3O4/c1-26(25(31)27-19-7-3-4-8-19)15-28-20-9-5-2-6-18(20)13-21(28)24(30)29(26)14-17-10-11-22-23(12-17)33-16-32-22/h2,5-6,9-13,19H,3-4,7-8,14-16H2,1H3,(H,27,31)/t26-/m0/s1
• InChIKey: VJRSVDNPEWQVBV-SANMLTNESA-N
• XLogP: 3.84
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.52
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739693) is (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is C[C@@]1(C(=O)NC2CCCC2)Cn2c(cc3ccccc32)C(=O)N1Cc1ccc2c(c1)OCO2.

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

The InChIKey is VJRSVDNPEWQVBV-SANMLTNESA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(25(31)27-19-7-3-4-8-19)15-28-20-9-5-2-6-18(20)13-21(28)24(30)29(26)14-17-10-11-22-23(12-17)33-16-32-22/h2,5-6,9-13,19H,3-4,7-8,14-16H2,1H3,(H,27,31)/t26-/m0/s1.

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

(3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-(1,3-benzodioxol-5-ylmethyl)-N-cyclopentyl-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).