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,N-diphenylacetamide

C33H30N6O2S — CID 44665020

IUPAC2-[[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,N-diphenylacetamide
SMILESCc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)N(c5ccccc5)c5ccccc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C33H30N6O2S/c1-22-14-16-23(17-15-22)35-30-27(19-34)26-18-33(2,3)41-20-28(26)31-36-37-32(39(30)31)42-21-29(40)38(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,35H,18,20-21H2,1-3H3
InChIKeyDBPSEQLBRFOJAS-UHFFFAOYSA-N
MW574.71 g/mol
LogP6.96
Rot. Bonds7

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,N-diphenylacetamide

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,N-diphenylacetamide (PubChem CID 44665020) has the molecular formula C33H30N6O2S and a molecular weight of 574.71 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,N-diphenylacetamide.

Molecular Properties

Compound Name2-[[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,N-diphenylacetamide
PubChem CID44665020
Molecular FormulaC33H30N6O2S
Molecular Weight574.71 g/mol
Exact Mass574.22
IUPAC Name2-[[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,N-diphenylacetamide
SMILESCc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)N(c5ccccc5)c5ccccc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C33H30N6O2S/c1-22-14-16-23(17-15-22)35-30-27(19-34)26-18-33(2,3)41-20-28(26)31-36-37-32(39(30)31)42-21-29(40)38(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,35H,18,20-21H2,1-3H3
InChIKeyDBPSEQLBRFOJAS-UHFFFAOYSA-N
XLogP6.96
TPSA95.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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,N-diphenylacetamide with MolForge

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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,N-diphenylacetamide?
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,N-diphenylacetamide (CID 44665020) 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,N-diphenylacetamide.
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,N-diphenylacetamide?
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,N-diphenylacetamide is Cc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)N(c5ccccc5)c5ccccc5)n24)COC(C)(C)C3)cc1.
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,N-diphenylacetamide?
The InChIKey is DBPSEQLBRFOJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N6O2S/c1-22-14-16-23(17-15-22)35-30-27(19-34)26-18-33(2,3)41-20-28(26)31-36-37-32(39(30)31)42-21-29(40)38(24-10-6-4-7-11-24)25-12-8-5-9-13-25/h4-17,35H,18,20-21H2,1-3H3.
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,N-diphenylacetamide?
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,N-diphenylacetamide has a molecular weight of 574.71 g/mol, XLogP of 6.96, 7 rotatable bonds, 1 hydrogen bond donors, and 8 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,N-diphenylacetamide is sourced from PubChem (CID 44665020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).