(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H33N3O2 — CID 92739468

About (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739468) has the molecular formula C28H33N3O2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739468
• Molecular Formula: C28H33N3O2
• Molecular Weight: 443.59 g/mol
• Exact Mass: 443.26
• IUPAC Name: (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: C[C@@H](CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1)c1ccccc1
• InChI: InChI=1S/C28H33N3O2/c1-20(21-11-5-3-6-12-21)18-31-26(32)25-17-22-13-9-10-16-24(22)30(25)19-28(31,2)27(33)29-23-14-7-4-8-15-23/h3,5-6,9-13,16-17,20,23H,4,7-8,14-15,18-19H2,1-2H3,(H,29,33)/t20-,28-/m0/s1
• InChIKey: XKOUSSIHVKLYED-MMTVBGGISA-N
• XLogP: 5.11
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739468) is (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is C[C@@H](CN1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1)c1ccccc1.

What is the InChIKey of (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is XKOUSSIHVKLYED-MMTVBGGISA-N. The full InChI is InChI=1S/C28H33N3O2/c1-20(21-11-5-3-6-12-21)18-31-26(32)25-17-22-13-9-10-16-24(22)30(25)19-28(31,2)27(33)29-23-14-7-4-8-15-23/h3,5-6,9-13,16-17,20,23H,4,7-8,14-15,18-19H2,1-2H3,(H,29,33)/t20-,28-/m0/s1.

What are the key properties of (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(2R)-2-phenylpropyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).