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

C27H30ClN3O3 — CID 92739505

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

(3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (PubChem CID 92739505) has the molecular formula C27H30ClN3O3 and a molecular weight of 480.01 g/mol. Its IUPAC name is (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• PubChem CID: 92739505
• Molecular Formula: C27H30ClN3O3
• Molecular Weight: 480.01 g/mol
• Exact Mass: 479.20
• IUPAC Name: (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
• SMILES: COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C3=O
• InChI: InChI=1S/C27H30ClN3O3/c1-27(26(33)29-21-9-4-3-5-10-21)17-30-23-15-22(34-2)12-11-19(23)14-24(30)25(32)31(27)16-18-7-6-8-20(28)13-18/h6-8,11-15,21H,3-5,9-10,16-17H2,1-2H3,(H,29,33)/t27-/m0/s1
• InChIKey: OXVNBRROIRCKQF-MHZLTWQESA-N
• XLogP: 5.17
• 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	480.01
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide (CID 92739505) is (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide.

What is the SMILES notation for (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide?

The canonical SMILES for (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is COc1ccc2cc3n(c2c1)C[C@@](C)(C(=O)NC1CCCCC1)N(Cc1cccc(Cl)c1)C3=O.

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

The InChIKey is OXVNBRROIRCKQF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30ClN3O3/c1-27(26(33)29-21-9-4-3-5-10-21)17-30-23-15-22(34-2)12-11-19(23)14-24(30)25(32)31(27)16-18-7-6-8-20(28)13-18/h6-8,11-15,21H,3-5,9-10,16-17H2,1-2H3,(H,29,33)/t27-/m0/s1.

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

(3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide has a molecular weight of 480.01 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(3-chlorophenyl)methyl]-N-cyclohexyl-7-methoxy-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide is sourced from PubChem (CID 92739505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).