(4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride

C44H50Cl2N6O5S2 — CID 69321941

About (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride

(4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride (PubChem CID 69321941) has the molecular formula C44H50Cl2N6O5S2 and a molecular weight of 877.96 g/mol. Its IUPAC name is (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride.

Molecular Properties

• Compound Name: (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride
• PubChem CID: 69321941
• Molecular Formula: C44H50Cl2N6O5S2
• Molecular Weight: 877.96 g/mol
• Exact Mass: 876.27
• IUPAC Name: (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride
• SMILES: CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CC[C@@H]2CN(Cc4ccccc4-c4ccccc4)CCN32)cc1[N+](=O)[O-].Cl.Cl
• InChI: InChI=1S/C44H48N6O5S2.2ClH/c1-47(2)24-23-36(31-56-38-14-7-4-8-15-38)45-41-21-20-39(28-43(41)50(52)53)57(54,55)46-44(51)34-18-22-42-33(27-34)17-19-37-30-48(25-26-49(37)42)29-35-13-9-10-16-40(35)32-11-5-3-6-12-32;;/h3-16,18,20-22,27-28,36-37,45H,17,19,23-26,29-31H2,1-2H3,(H,46,51);2*1H/t36-,37-;;/m1../s1
• InChIKey: IWAWXFFGVJIHHX-SYUCMZJMSA-N
• XLogP: 8.39
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.96
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride?

The IUPAC name of (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride (CID 69321941) is (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride.

What is the SMILES notation for (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride?

The canonical SMILES for (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride is CN(C)CC[C@H](CSc1ccccc1)Nc1ccc(S(=O)(=O)NC(=O)c2ccc3c(c2)CC[C@@H]2CN(Cc4ccccc4-c4ccccc4)CCN32)cc1[N+](=O)[O-].Cl.Cl.

What is the InChIKey of (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride?

The InChIKey is IWAWXFFGVJIHHX-SYUCMZJMSA-N. The full InChI is InChI=1S/C44H48N6O5S2.2ClH/c1-47(2)24-23-36(31-56-38-14-7-4-8-15-38)45-41-21-20-39(28-43(41)50(52)53)57(54,55)46-44(51)34-18-22-42-33(27-34)17-19-37-30-48(25-26-49(37)42)29-35-13-9-10-16-40(35)32-11-5-3-6-12-32;;/h3-16,18,20-22,27-28,36-37,45H,17,19,23-26,29-31H2,1-2H3,(H,46,51);2*1H/t36-,37-;;/m1../s1.

What are the key properties of (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride?

(4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride has a molecular weight of 877.96 g/mol, XLogP of 8.39, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aR)-N-[4-[[(2R)-4-(dimethylamino)-1-phenylsulfanylbutan-2-yl]amino]-3-nitrophenyl]sulfonyl-3-[(2-phenylphenyl)methyl]-1,2,4,4a,5,6-hexahydropyrazino[1,2-a]quinoline-8-carboxamide;dihydrochloride is sourced from PubChem (CID 69321941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).