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

C27H24N6O4S — CID 4905875

IUPAC11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)c5ccc([N+](=O)[O-])cc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C27H24N6O4S/c1-16-4-8-18(9-5-16)29-24-21(13-28)20-12-27(2,3)37-14-22(20)25-30-31-26(32(24)25)38-15-23(34)17-6-10-19(11-7-17)33(35)36/h4-11,29H,12,14-15H2,1-3H3
InChIKeyTVANSQRYWRYCDT-UHFFFAOYSA-N
MW528.59 g/mol
LogP5.39
Rot. Bonds7

About 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4905875) has the molecular formula C27H24N6O4S and a molecular weight of 528.59 g/mol. Its IUPAC name is 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile.

Molecular Properties

Compound Name11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4905875
Molecular FormulaC27H24N6O4S
Molecular Weight528.59 g/mol
Exact Mass528.16
IUPAC Name11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCc1ccc(Nc2c(C#N)c3c(c4nnc(SCC(=O)c5ccc([N+](=O)[O-])cc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C27H24N6O4S/c1-16-4-8-18(9-5-16)29-24-21(13-28)20-12-27(2,3)37-14-22(20)25-30-31-26(32(24)25)38-15-23(34)17-6-10-19(11-7-17)33(35)36/h4-11,29H,12,14-15H2,1-3H3
InChIKeyTVANSQRYWRYCDT-UHFFFAOYSA-N
XLogP5.39
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.59
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4905875) is 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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(SCC(=O)c5ccc([N+](=O)[O-])cc5)n24)COC(C)(C)C3)cc1.
What is the InChIKey of 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is TVANSQRYWRYCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S/c1-16-4-8-18(9-5-16)29-24-21(13-28)20-12-27(2,3)37-14-22(20)25-30-31-26(32(24)25)38-15-23(34)17-6-10-19(11-7-17)33(35)36/h4-11,29H,12,14-15H2,1-3H3.
What are the key properties of 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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 528.59 g/mol, XLogP of 5.39, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-(4-methylanilino)-5-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-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 4905875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).