11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

C24H29N5OS — CID 4911849

About 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile

11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4911849) has the molecular formula C24H29N5OS and a molecular weight of 435.60 g/mol. Its IUPAC name is 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

• Compound Name: 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
• PubChem CID: 4911849
• Molecular Formula: C24H29N5OS
• Molecular Weight: 435.60 g/mol
• Exact Mass: 435.21
• IUPAC Name: 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
• SMILES: Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCCC(C)C)n24)COC(C)(C)C3)cc1
• InChI: InChI=1S/C24H29N5OS/c1-15(2)10-11-31-23-28-27-22-20-14-30-24(4,5)12-18(20)19(13-25)21(29(22)23)26-17-8-6-16(3)7-9-17/h6-9,15,26H,10-12,14H2,1-5H3
• InChIKey: MNUMIOUVIUNZAV-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 75.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.60
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

The IUPAC name of 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4911849) is 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

What is the SMILES notation for 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

The canonical SMILES for 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCCC(C)C)n24)COC(C)(C)C3)cc1.

What is the InChIKey of 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

The InChIKey is MNUMIOUVIUNZAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N5OS/c1-15(2)10-11-31-23-28-27-22-20-14-30-24(4,5)12-18(20)19(13-25)21(29(22)23)26-17-8-6-16(3)7-9-17/h6-9,15,26H,10-12,14H2,1-5H3.

What are the key properties of 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?

11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile has a molecular weight of 435.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 11,11-dimethyl-7-(4-methylanilino)-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is sourced from PubChem (CID 4911849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).