7-anilino-11,11-dimethyl-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

C26H22N6O4S — CID 4907828

IUPAC7-anilino-11,11-dimethyl-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
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)c4ccc([N+](=O)[O-])cc4)nnc3c2CO1
InChIInChI=1S/C26H22N6O4S/c1-26(2)12-19-20(13-27)23(28-17-6-4-3-5-7-17)31-24(21(19)14-36-26)29-30-25(31)37-15-22(33)16-8-10-18(11-9-16)32(34)35/h3-11,28H,12,14-15H2,1-2H3
InChIKeyPGMMWILYXRHFSC-UHFFFAOYSA-N
MW514.57 g/mol
LogP5.08
Rot. Bonds7

About 7-anilino-11,11-dimethyl-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

7-anilino-11,11-dimethyl-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 4907828) has the molecular formula C26H22N6O4S and a molecular weight of 514.57 g/mol. Its IUPAC name is 7-anilino-11,11-dimethyl-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 Name7-anilino-11,11-dimethyl-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 CID4907828
Molecular FormulaC26H22N6O4S
Molecular Weight514.57 g/mol
Exact Mass514.14
IUPAC Name7-anilino-11,11-dimethyl-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
SMILESCC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)c4ccc([N+](=O)[O-])cc4)nnc3c2CO1
InChIInChI=1S/C26H22N6O4S/c1-26(2)12-19-20(13-27)23(28-17-6-4-3-5-7-17)31-24(21(19)14-36-26)29-30-25(31)37-15-22(33)16-8-10-18(11-9-16)32(34)35/h3-11,28H,12,14-15H2,1-2H3
InChIKeyPGMMWILYXRHFSC-UHFFFAOYSA-N
XLogP5.08
TPSA135.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.57
LogP ≤ 55.08
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'}

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-11,11-dimethyl-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 7-anilino-11,11-dimethyl-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 4907828) is 7-anilino-11,11-dimethyl-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 7-anilino-11,11-dimethyl-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 7-anilino-11,11-dimethyl-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 CC1(C)Cc2c(C#N)c(Nc3ccccc3)n3c(SCC(=O)c4ccc([N+](=O)[O-])cc4)nnc3c2CO1.
What is the InChIKey of 7-anilino-11,11-dimethyl-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 PGMMWILYXRHFSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O4S/c1-26(2)12-19-20(13-27)23(28-17-6-4-3-5-7-17)31-24(21(19)14-36-26)29-30-25(31)37-15-22(33)16-8-10-18(11-9-16)32(34)35/h3-11,28H,12,14-15H2,1-2H3.
What are the key properties of 7-anilino-11,11-dimethyl-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?
7-anilino-11,11-dimethyl-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 514.57 g/mol, XLogP of 5.08, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-11,11-dimethyl-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 4907828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).