2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

C28H28N6O3S — CID 4910761

About 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide

2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 4910761) has the molecular formula C28H28N6O3S and a molecular weight of 528.64 g/mol. Its IUPAC name is 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 4910761
• Molecular Formula: C28H28N6O3S
• Molecular Weight: 528.64 g/mol
• Exact Mass: 528.19
• IUPAC Name: 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccc(C)cc5)n23)CC(C)(C)OC4)c1
• InChI: InChI=1S/C28H28N6O3S/c1-17-8-10-18(11-9-17)31-25-22(14-29)21-13-28(2,3)37-15-23(21)26-32-33-27(34(25)26)38-16-24(35)30-19-6-5-7-20(12-19)36-4/h5-12,31H,13,15-16H2,1-4H3,(H,30,35)
• InChIKey: NXJXAJCJHJJHDD-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 113.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.64
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 4910761) is 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

What is the SMILES notation for 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The canonical SMILES for 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc3c4c(c(C#N)c(Nc5ccc(C)cc5)n23)CC(C)(C)OC4)c1.

What is the InChIKey of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The InChIKey is NXJXAJCJHJJHDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N6O3S/c1-17-8-10-18(11-9-17)31-25-22(14-29)21-13-28(2,3)37-15-23(21)26-32-33-27(34(25)26)38-16-24(35)30-19-6-5-7-20(12-19)36-4/h5-12,31H,13,15-16H2,1-4H3,(H,30,35).

What are the key properties of 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 528.64 g/mol, XLogP of 5.24, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 4910761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).