(3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

C28H33N3O3 — CID 92739575

About (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide

(3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739575) has the molecular formula C28H33N3O3 and a molecular weight of 459.59 g/mol. Its IUPAC name is (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739575
• Molecular Formula: C28H33N3O3
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.25
• IUPAC Name: (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N([C@H](C)c1ccccc1)C3=O
• InChI: InChI=1S/C28H33N3O3/c1-19(20-10-6-4-7-11-20)31-26(32)25-16-21-14-15-23(34-3)17-24(21)30(25)18-28(31,2)27(33)29-22-12-8-5-9-13-22/h4,6-7,10-11,14-17,19,22H,5,8-9,12-13,18H2,1-3H3,(H,29,33)/t19-,28+/m1/s1
• InChIKey: KJRKOCIWUYLPGL-GDJIYFAZSA-N
• XLogP: 5.07
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The IUPAC name of (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739575) is (3S)-N-cyclohexyl-7-methoxy-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-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N([C@H](C)c1ccccc1)C3=O.

What is the InChIKey of (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

The InChIKey is KJRKOCIWUYLPGL-GDJIYFAZSA-N. The full InChI is InChI=1S/C28H33N3O3/c1-19(20-10-6-4-7-11-20)31-26(32)25-16-21-14-15-23(34-3)17-24(21)30(25)18-28(31,2)27(33)29-22-12-8-5-9-13-22/h4,6-7,10-11,14-17,19,22H,5,8-9,12-13,18H2,1-3H3,(H,29,33)/t19-,28+/m1/s1.

What are the key properties of (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide?

(3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 459.59 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-2-[(1R)-1-phenylethyl]-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).