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

C26H24N6O3S — CID 4907839

IUPAC11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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(SCc5ccc([N+](=O)[O-])cc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C26H24N6O3S/c1-16-4-8-18(9-5-16)28-23-21(13-27)20-12-26(2,3)35-14-22(20)24-29-30-25(31(23)24)36-15-17-6-10-19(11-7-17)32(33)34/h4-11,28H,12,14-15H2,1-3H3
InChIKeyQUDOQYAEBFDMSV-UHFFFAOYSA-N
MW500.58 g/mol
LogP5.70
Rot. Bonds6

About 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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-[(4-nitrophenyl)methylsulfanyl]-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4907839) has the molecular formula C26H24N6O3S and a molecular weight of 500.58 g/mol. Its IUPAC name is 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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-[(4-nitrophenyl)methylsulfanyl]-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4907839
Molecular FormulaC26H24N6O3S
Molecular Weight500.58 g/mol
Exact Mass500.16
IUPAC Name11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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(SCc5ccc([N+](=O)[O-])cc5)n24)COC(C)(C)C3)cc1
InChIInChI=1S/C26H24N6O3S/c1-16-4-8-18(9-5-16)28-23-21(13-27)20-12-26(2,3)35-14-22(20)24-29-30-25(31(23)24)36-15-17-6-10-19(11-7-17)32(33)34/h4-11,28H,12,14-15H2,1-3H3
InChIKeyQUDOQYAEBFDMSV-UHFFFAOYSA-N
XLogP5.70
TPSA118.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.58
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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-[(4-nitrophenyl)methylsulfanyl]-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4907839) is 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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-[(4-nitrophenyl)methylsulfanyl]-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-[(4-nitrophenyl)methylsulfanyl]-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(SCc5ccc([N+](=O)[O-])cc5)n24)COC(C)(C)C3)cc1.
What is the InChIKey of 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile?
The InChIKey is QUDOQYAEBFDMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O3S/c1-16-4-8-18(9-5-16)28-23-21(13-27)20-12-26(2,3)35-14-22(20)24-29-30-25(31(23)24)36-15-17-6-10-19(11-7-17)32(33)34/h4-11,28H,12,14-15H2,1-3H3.
What are the key properties of 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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-[(4-nitrophenyl)methylsulfanyl]-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 500.58 g/mol, XLogP of 5.70, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 11,11-dimethyl-7-(4-methylanilino)-5-[(4-nitrophenyl)methylsulfanyl]-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 4907839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).