(6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C23H22N6O5 — CID 135914012

About (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 135914012) has the molecular formula C23H22N6O5 and a molecular weight of 462.47 g/mol. Its IUPAC name is (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 135914012
• Molecular Formula: C23H22N6O5
• Molecular Weight: 462.47 g/mol
• Exact Mass: 462.17
• IUPAC Name: (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC
• InChI: InChI=1S/C23H22N6O5/c1-33-18-8-7-12(11-19(18)34-2)13-9-15-20(17(30)10-13)21(28-23(25-15)26-22(24)27-28)14-5-3-4-6-16(14)29(31)32/h3-8,11,13,21H,9-10H2,1-2H3,(H3,24,25,26,27)/t13-,21-/m0/s1
• InChIKey: RFULUDOVARLGIV-ZSEKCTLFSA-N
• XLogP: 3.20
• TPSA: 147.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.47
LogP ≤ 5	3.20
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 (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 135914012) is (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2CC(=O)C3=C(C2)Nc2nc(N)nn2[C@H]3c2ccccc2[N+](=O)[O-])cc1OC.

What is the InChIKey of (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is RFULUDOVARLGIV-ZSEKCTLFSA-N. The full InChI is InChI=1S/C23H22N6O5/c1-33-18-8-7-12(11-19(18)34-2)13-9-15-20(17(30)10-13)21(28-23(25-15)26-22(24)27-28)14-5-3-4-6-16(14)29(31)32/h3-8,11,13,21H,9-10H2,1-2H3,(H3,24,25,26,27)/t13-,21-/m0/s1.

What are the key properties of (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 462.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9S)-2-amino-6-(3,4-dimethoxyphenyl)-9-(2-nitrophenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 135914012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).