(9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

C28H32N4O3S — CID 136806968

About (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one

(9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (PubChem CID 136806968) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

Molecular Properties

• Compound Name: (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• PubChem CID: 136806968
• Molecular Formula: C28H32N4O3S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.22
• IUPAC Name: (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one
• SMILES: COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cc(C)ccc4C)nn32)cc1OC
• InChI: InChI=1S/C28H32N4O3S/c1-16-7-8-17(2)19(11-16)15-36-27-30-26-29-20-13-28(3,4)14-21(33)24(20)25(32(26)31-27)18-9-10-22(34-5)23(12-18)35-6/h7-12,25H,13-15H2,1-6H3,(H,29,30,31)/t25-/m1/s1
• InChIKey: KRXRGBMQJWBUKL-RUZDIDTESA-N
• XLogP: 5.86
• TPSA: 78.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The IUPAC name of (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one (CID 136806968) is (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one.

What is the SMILES notation for (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The canonical SMILES for (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is COc1ccc([C@@H]2C3=C(CC(C)(C)CC3=O)Nc3nc(SCc4cc(C)ccc4C)nn32)cc1OC.

What is the InChIKey of (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

The InChIKey is KRXRGBMQJWBUKL-RUZDIDTESA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-16-7-8-17(2)19(11-16)15-36-27-30-26-29-20-13-28(3,4)14-21(33)24(20)25(32(26)31-27)18-9-10-22(34-5)23(12-18)35-6/h7-12,25H,13-15H2,1-6H3,(H,29,30,31)/t25-/m1/s1.

What are the key properties of (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one?

(9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one has a molecular weight of 504.66 g/mol, XLogP of 5.86, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (9R)-9-(3,4-dimethoxyphenyl)-2-[(2,5-dimethylphenyl)methylsulfanyl]-6,6-dimethyl-4,5,7,9-tetrahydro-[1,2,4]triazolo[5,1-b]quinazolin-8-one is sourced from PubChem (CID 136806968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).