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

C30H33ClN4O5 — CID 99730183

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

(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (PubChem CID 99730183) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide.

Molecular Properties

• Compound Name: (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• PubChem CID: 99730183
• Molecular Formula: C30H33ClN4O5
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.21
• IUPAC Name: (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide
• SMILES: COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(Cl)cc4)C[C@@H]23)cc1OC
• InChI: InChI=1S/C30H33ClN4O5/c1-39-28-10-5-20(15-29(28)40-2)11-12-32-30(36)25-17-22-16-24(35(37)38)8-9-26(22)34-14-13-33(19-27(25)34)18-21-3-6-23(31)7-4-21/h3-10,15-16,25,27H,11-14,17-19H2,1-2H3,(H,32,36)/t25-,27-/m0/s1
• InChIKey: XAXDAYXQAOQYJC-BDYUSTAISA-N
• XLogP: 4.49
• TPSA: 97.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The IUPAC name of (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide (CID 99730183) is (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-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]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide?

The canonical SMILES for (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is COc1ccc(CCNC(=O)[C@H]2Cc3cc([N+](=O)[O-])ccc3N3CCN(Cc4ccc(Cl)cc4)C[C@@H]23)cc1OC.

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

The InChIKey is XAXDAYXQAOQYJC-BDYUSTAISA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-39-28-10-5-20(15-29(28)40-2)11-12-32-30(36)25-17-22-16-24(35(37)38)8-9-26(22)34-14-13-33(19-27(25)34)18-21-3-6-23(31)7-4-21/h3-10,15-16,25,27H,11-14,17-19H2,1-2H3,(H,32,36)/t25-,27-/m0/s1.

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

(4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide has a molecular weight of 565.07 g/mol, XLogP of 4.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR,5S)-3-[(4-chlorophenyl)methyl]-N-[2-(3,4-dimethoxyphenyl)ethyl]-8-nitro-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-5-carboxamide is sourced from PubChem (CID 99730183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).