(4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

C28H29ClN4O3 — CID 99728896

About (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide

(4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99728896) has the molecular formula C28H29ClN4O3 and a molecular weight of 505.02 g/mol. Its IUPAC name is (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 99728896
• Molecular Formula: C28H29ClN4O3
• Molecular Weight: 505.02 g/mol
• Exact Mass: 504.19
• IUPAC Name: (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1
• InChI: InChI=1S/C28H29ClN4O3/c1-19(21-5-3-2-4-6-21)30-28(34)25-16-22-15-24(33(35)36)11-12-26(22)32-14-13-31(18-27(25)32)17-20-7-9-23(29)10-8-20/h2-12,15,19,25,27H,13-14,16-18H2,1H3,(H,30,34)/t19-,25-,27-/m0/s1
• InChIKey: JVYKJDJPCXURAV-BYGVMDBSSA-N
• XLogP: 4.99
• TPSA: 78.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.02
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99728896) is (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

What is the SMILES notation for (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is C[C@H](NC(=O)[C@H]1Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc(Cl)cc3)C[C@@H]12)c1ccccc1.

What is the InChIKey of (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The InChIKey is JVYKJDJPCXURAV-BYGVMDBSSA-N. The full InChI is InChI=1S/C28H29ClN4O3/c1-19(21-5-3-2-4-6-21)30-28(34)25-16-22-15-24(33(35)36)11-12-26(22)32-14-13-31(18-27(25)32)17-20-7-9-23(29)10-8-20/h2-12,15,19,25,27H,13-14,16-18H2,1H3,(H,30,34)/t19-,25-,27-/m0/s1.

What are the key properties of (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

(4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 505.02 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-3-[(4-chlorophenyl)methyl]-8-nitro-N-[(1S)-1-phenylethyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99728896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).