methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate

C22H23N5O3S — CID 4906674

IUPACmethyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3
InChIInChI=1S/C22H23N5O3S/c1-13-5-7-14(8-6-13)24-19-16(10-23)15-9-22(2,3)30-11-17(15)20-25-26-21(27(19)20)31-12-18(28)29-4/h5-8,24H,9,11-12H2,1-4H3
InChIKeyZWMAAHWZFAQHIP-UHFFFAOYSA-N
MW437.53 g/mol
LogP3.77
Rot. Bonds5

About methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate

methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate (PubChem CID 4906674) has the molecular formula C22H23N5O3S and a molecular weight of 437.53 g/mol. Its IUPAC name is methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate.

Molecular Properties

Compound Namemethyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate
PubChem CID4906674
Molecular FormulaC22H23N5O3S
Molecular Weight437.53 g/mol
Exact Mass437.15
IUPAC Namemethyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate
SMILESCOC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3
InChIInChI=1S/C22H23N5O3S/c1-13-5-7-14(8-6-13)24-19-16(10-23)15-9-22(2,3)30-11-17(15)20-25-26-21(27(19)20)31-12-18(28)29-4/h5-8,24H,9,11-12H2,1-4H3
InChIKeyZWMAAHWZFAQHIP-UHFFFAOYSA-N
XLogP3.77
TPSA101.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.53
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate?
The IUPAC name of methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate (CID 4906674) is methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate.
What is the SMILES notation for methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate?
The canonical SMILES for methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate is COC(=O)CSc1nnc2c3c(c(C#N)c(Nc4ccc(C)cc4)n12)CC(C)(C)OC3.
What is the InChIKey of methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate?
The InChIKey is ZWMAAHWZFAQHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S/c1-13-5-7-14(8-6-13)24-19-16(10-23)15-9-22(2,3)30-11-17(15)20-25-26-21(27(19)20)31-12-18(28)29-4/h5-8,24H,9,11-12H2,1-4H3.
What are the key properties of methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate?
methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate has a molecular weight of 437.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[8-cyano-11,11-dimethyl-7-(4-methylanilino)-12-oxa-3,4,6-triazatricyclo[7.4.0.02,6]trideca-1(9),2,4,7-tetraen-5-yl]sulfanyl]acetate is sourced from PubChem (CID 4906674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).