(10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline

C24H20Cl2N4O4 — CID 42545228

About (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline

(10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline (PubChem CID 42545228) has the molecular formula C24H20Cl2N4O4 and a molecular weight of 499.35 g/mol. Its IUPAC name is (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline.

Molecular Properties

• Compound Name: (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline
• PubChem CID: 42545228
• Molecular Formula: C24H20Cl2N4O4
• Molecular Weight: 499.35 g/mol
• Exact Mass: 498.09
• IUPAC Name: (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline
• SMILES: COc1cc2c(cc1OC)[C@H]1N(CC2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C24H20Cl2N4O4/c1-33-21-11-14-9-10-28-23(18-8-3-15(25)12-20(18)26)27-29(24(28)19(14)13-22(21)34-2)16-4-6-17(7-5-16)30(31)32/h3-8,11-13,24H,9-10H2,1-2H3/t24-/m0/s1
• InChIKey: XOLOHUSZEUMZBZ-DEOSSOPVSA-N
• XLogP: 5.66
• TPSA: 80.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.35
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
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 (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline?

The IUPAC name of (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline (CID 42545228) is (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline.

What is the SMILES notation for (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline?

The canonical SMILES for (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline is COc1cc2c(cc1OC)[C@H]1N(CC2)C(c2ccc(Cl)cc2Cl)=NN1c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline?

The InChIKey is XOLOHUSZEUMZBZ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H20Cl2N4O4/c1-33-21-11-14-9-10-28-23(18-8-3-15(25)12-20(18)26)27-29(24(28)19(14)13-22(21)34-2)16-4-6-17(7-5-16)30(31)32/h3-8,11-13,24H,9-10H2,1-2H3/t24-/m0/s1.

What are the key properties of (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline?

(10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline has a molecular weight of 499.35 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (10bS)-3-(2,4-dichlorophenyl)-8,9-dimethoxy-1-(4-nitrophenyl)-6,10b-dihydro-5H-[1,2,4]triazolo[3,4-a]isoquinoline is sourced from PubChem (CID 42545228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).