(4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

C39H37ClN6O5S2 — CID 68800088

About (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide

(4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (PubChem CID 68800088) has the molecular formula C39H37ClN6O5S2 and a molecular weight of 769.35 g/mol. Its IUPAC name is (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

Molecular Properties

• Compound Name: (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• PubChem CID: 68800088
• Molecular Formula: C39H37ClN6O5S2
• Molecular Weight: 769.35 g/mol
• Exact Mass: 768.20
• IUPAC Name: (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide
• SMILES: O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)CC[C@@H]1CN(Cc3ncccc3-c3ccc(Cl)cc3)CCN21
• InChI: InChI=1S/C39H37ClN6O5S2/c40-30-12-8-27(9-13-30)34-7-4-18-41-36(34)26-44-20-21-45-31(25-44)14-10-28-23-29(11-17-37(28)45)39(47)43-53(50,51)33-15-16-35(38(24-33)46(48)49)42-19-22-52-32-5-2-1-3-6-32/h1-9,11-13,15-18,23-24,31,42H,10,14,19-22,25-26H2,(H,43,47)/t31-/m1/s1
• InChIKey: JLQMRESOLWOYQY-WJOKGBTCSA-N
• XLogP: 7.27
• TPSA: 137.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.35
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide?

The IUPAC name of (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide (CID 68800088) is (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide.

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

The canonical SMILES for (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is O=C(NS(=O)(=O)c1ccc(NCCSc2ccccc2)c([N+](=O)[O-])c1)c1ccc2c(c1)CC[C@@H]1CN(Cc3ncccc3-c3ccc(Cl)cc3)CCN21.

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

The InChIKey is JLQMRESOLWOYQY-WJOKGBTCSA-N. The full InChI is InChI=1S/C39H37ClN6O5S2/c40-30-12-8-27(9-13-30)34-7-4-18-41-36(34)26-44-20-21-45-31(25-44)14-10-28-23-29(11-17-37(28)45)39(47)43-53(50,51)33-15-16-35(38(24-33)46(48)49)42-19-22-52-32-5-2-1-3-6-32/h1-9,11-13,15-18,23-24,31,42H,10,14,19-22,25-26H2,(H,43,47)/t31-/m1/s1.

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

(4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide has a molecular weight of 769.35 g/mol, XLogP of 7.27, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-3-[[3-(4-chlorophenyl)-2-pyridinyl]methyl]-N-[3-nitro-4-(2-phenylsulfanylethylamino)phenyl]sulfonyl-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide is sourced from PubChem (CID 68800088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).