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

C23H27N5OS — CID 4907989

IUPAC7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C23H27N5OS/c1-15(2)10-11-30-22-27-26-21-19-14-29-23(3,4)12-17(19)18(13-24)20(28(21)22)25-16-8-6-5-7-9-16/h5-9,15,25H,10-12,14H2,1-4H3
InChIKeyDPTMAIQSSMBAFA-UHFFFAOYSA-N
MW421.57 g/mol
LogP5.33
Rot. Bonds6

About 7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-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-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (PubChem CID 4907989) has the molecular formula C23H27N5OS and a molecular weight of 421.57 g/mol. Its IUPAC name is 7-anilino-11,11-dimethyl-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 Name7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
PubChem CID4907989
Molecular FormulaC23H27N5OS
Molecular Weight421.57 g/mol
Exact Mass421.19
IUPAC Name7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile
SMILESCC(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3
InChIInChI=1S/C23H27N5OS/c1-15(2)10-11-30-22-27-26-21-19-14-29-23(3,4)12-17(19)18(13-24)20(28(21)22)25-16-8-6-5-7-9-16/h5-9,15,25H,10-12,14H2,1-4H3
InChIKeyDPTMAIQSSMBAFA-UHFFFAOYSA-N
XLogP5.33
TPSA75.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.57
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-anilino-11,11-dimethyl-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 7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile (CID 4907989) is 7-anilino-11,11-dimethyl-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 7-anilino-11,11-dimethyl-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 7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraene-8-carbonitrile is CC(C)CCSc1nnc2c3c(c(C#N)c(Nc4ccccc4)n12)CC(C)(C)OC3.
What is the InChIKey of 7-anilino-11,11-dimethyl-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 DPTMAIQSSMBAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5OS/c1-15(2)10-11-30-22-27-26-21-19-14-29-23(3,4)12-17(19)18(13-24)20(28(21)22)25-16-8-6-5-7-9-16/h5-9,15,25H,10-12,14H2,1-4H3.
What are the key properties of 7-anilino-11,11-dimethyl-5-(3-methylbutylsulfanyl)-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-(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 421.57 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anilino-11,11-dimethyl-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 4907989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).