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

C27H31N3O2 — CID 92704098

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

(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92704098) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92704098
• Molecular Formula: C27H31N3O2
• Molecular Weight: 429.56 g/mol
• Exact Mass: 429.24
• IUPAC Name: (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: C[C@H](c1ccccc1)N1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1
• InChI: InChI=1S/C27H31N3O2/c1-19(20-11-5-3-6-12-20)30-25(31)24-17-21-13-9-10-16-23(21)29(24)18-27(30,2)26(32)28-22-14-7-4-8-15-22/h3,5-6,9-13,16-17,19,22H,4,7-8,14-15,18H2,1-2H3,(H,28,32)/t19-,27+/m1/s1
• InChIKey: BOFKLBCZMBJPMW-WINIVTDRSA-N
• XLogP: 5.07
• TPSA: 54.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.56
LogP ≤ 5	5.07
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-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92704098) is (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

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

The canonical SMILES for (3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is C[C@H](c1ccccc1)N1C(=O)c2cc3ccccc3n2C[C@@]1(C)C(=O)NC1CCCCC1.

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

The InChIKey is BOFKLBCZMBJPMW-WINIVTDRSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-19(20-11-5-3-6-12-20)30-25(31)24-17-21-13-9-10-16-23(21)29(24)18-27(30,2)26(32)28-22-14-7-4-8-15-22/h3,5-6,9-13,16-17,19,22H,4,7-8,14-15,18H2,1-2H3,(H,28,32)/t19-,27+/m1/s1.

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

(3S)-N-cyclohexyl-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 429.56 g/mol, XLogP of 5.07, 4 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-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92704098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).