(4aS)-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;trihydrochloride

C44H51Cl3N6O5S2 — CID 140526523

About (4aS)-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;trihydrochloride

(4aS)-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;trihydrochloride (PubChem CID 140526523) has the molecular formula C44H51Cl3N6O5S2 and a molecular weight of 914.42 g/mol. Its IUPAC name is (4aS)-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;trihydrochloride.

Molecular Properties

• Compound Name: (4aS)-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;trihydrochloride
• PubChem CID: 140526523
• Molecular Formula: C44H51Cl3N6O5S2
• Molecular Weight: 914.42 g/mol
• Exact Mass: 912.24
• IUPAC Name: (4aS)-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;trihydrochloride
• 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.Cl
• InChI: InChI=1S/C44H48N6O5S2.3ClH/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);3*1H/t36-,37+;;;/m1.../s1
• InChIKey: MDLMVDDWYXHFHM-RTRCKWCGSA-N
• XLogP: 8.81
• TPSA: 128.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.42
LogP ≤ 5	8.81
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 (4aS)-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;trihydrochloride?

The IUPAC name of (4aS)-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;trihydrochloride (CID 140526523) is (4aS)-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;trihydrochloride.

What is the SMILES notation for (4aS)-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;trihydrochloride?

The canonical SMILES for (4aS)-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;trihydrochloride 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.Cl.

What is the InChIKey of (4aS)-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;trihydrochloride?

The InChIKey is MDLMVDDWYXHFHM-RTRCKWCGSA-N. The full InChI is InChI=1S/C44H48N6O5S2.3ClH/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);3*1H/t36-,37+;;;/m1.../s1.

What are the key properties of (4aS)-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;trihydrochloride?

(4aS)-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;trihydrochloride has a molecular weight of 914.42 g/mol, XLogP of 8.81, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4aS)-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;trihydrochloride is sourced from PubChem (CID 140526523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).