4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile

C18H16N4O2S — CID 139221224

IUPAC4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(cnc3c(C#N)c(SC)nn13)C(C)(C)O2
InChIInChI=1S/C18H16N4O2S/c1-18(2)13-9-20-16-12(8-19)17(25-4)21-22(16)15(13)11-7-10(23-3)5-6-14(11)24-18/h5-7,9H,1-4H3
InChIKeyOGWZGTPWAYKQBN-UHFFFAOYSA-N
MW352.42 g/mol
LogP3.63
Rot. Bonds2

About 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile

4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile (PubChem CID 139221224) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile.

Molecular Properties

Compound Name4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile
PubChem CID139221224
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC Name4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile
SMILESCOc1ccc2c(c1)-c1c(cnc3c(C#N)c(SC)nn13)C(C)(C)O2
InChIInChI=1S/C18H16N4O2S/c1-18(2)13-9-20-16-12(8-19)17(25-4)21-22(16)15(13)11-7-10(23-3)5-6-14(11)24-18/h5-7,9H,1-4H3
InChIKeyOGWZGTPWAYKQBN-UHFFFAOYSA-N
XLogP3.63
TPSA72.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile?
The IUPAC name of 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile (CID 139221224) is 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile.
What is the SMILES notation for 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile?
The canonical SMILES for 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile is COc1ccc2c(c1)-c1c(cnc3c(C#N)c(SC)nn13)C(C)(C)O2.
What is the InChIKey of 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile?
The InChIKey is OGWZGTPWAYKQBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-18(2)13-9-20-16-12(8-19)17(25-4)21-22(16)15(13)11-7-10(23-3)5-6-14(11)24-18/h5-7,9H,1-4H3.
What are the key properties of 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile?
4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile has a molecular weight of 352.42 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9,9-dimethyl-15-methylsulfanyl-8-oxa-12,16,17-triazatetracyclo[8.7.0.02,7.013,17]heptadeca-1(10),2(7),3,5,11,13,15-heptaene-14-carbonitrile is sourced from PubChem (CID 139221224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).