(6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C24H24N4O5 — CID 136698898

About (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136698898) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136698898
• Molecular Formula: C24H24N4O5
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.17
• IUPAC Name: (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2O)cc(OC)c1OC
• InChI: InChI=1S/C24H24N4O5/c1-31-19-10-14(11-20(32-2)23(19)33-3)13-8-16-21(18(30)9-13)22(15-6-4-5-7-17(15)29)28-24(27-16)25-12-26-28/h4-7,10-13,22,29H,8-9H2,1-3H3,(H,25,26,27)/t13-,22+/m0/s1
• InChIKey: FBAUXENETFGTEJ-WHEQGISXSA-N
• XLogP: 3.43
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	3.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136698898) is (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

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

The canonical SMILES for (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1cc([C@@H]2CC(=O)C3=C(C2)Nc2ncnn2[C@@H]3c2ccccc2O)cc(OC)c1OC.

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

The InChIKey is FBAUXENETFGTEJ-WHEQGISXSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-31-19-10-14(11-20(32-2)23(19)33-3)13-8-16-21(18(30)9-13)22(15-6-4-5-7-17(15)29)28-24(27-16)25-12-26-28/h4-7,10-13,22,29H,8-9H2,1-3H3,(H,25,26,27)/t13-,22+/m0/s1.

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

(6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 448.48 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,9R)-9-(2-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)-5,6,7,9-tetrahydro-4H-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136698898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).