4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene

C28H19N5OS — CID 118569142

IUPAC4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
SMILESCc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ccncc3c3nc(C)[nH]c43)sc12
InChIInChI=1S/C28H19N5OS/c1-13-30-22-12-34-27-19(24(22)31-13)6-4-16-10-23(35-28(16)27)15-3-5-18-20(9-15)17-7-8-29-11-21(17)26-25(18)32-14(2)33-26/h3-11H,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNCOQGPIMKIMOFE-UHFFFAOYSA-N
MW473.56 g/mol
LogP7.05
Rot. Bonds1

About 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene

4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene (PubChem CID 118569142) has the molecular formula C28H19N5OS and a molecular weight of 473.56 g/mol. Its IUPAC name is 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene.

Molecular Properties

Compound Name4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
PubChem CID118569142
Molecular FormulaC28H19N5OS
Molecular Weight473.56 g/mol
Exact Mass473.13
IUPAC Name4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene
SMILESCc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ccncc3c3nc(C)[nH]c43)sc12
InChIInChI=1S/C28H19N5OS/c1-13-30-22-12-34-27-19(24(22)31-13)6-4-16-10-23(35-28(16)27)15-3-5-18-20(9-15)17-7-8-29-11-21(17)26-25(18)32-14(2)33-26/h3-11H,12H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyNCOQGPIMKIMOFE-UHFFFAOYSA-N
XLogP7.05
TPSA79.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.56
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The IUPAC name of 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene (CID 118569142) is 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene.
What is the SMILES notation for 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The canonical SMILES for 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene is Cc1nc2c([nH]1)COc1c-2ccc2cc(-c3ccc4c(c3)c3ccncc3c3nc(C)[nH]c43)sc12.
What is the InChIKey of 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
The InChIKey is NCOQGPIMKIMOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N5OS/c1-13-30-22-12-34-27-19(24(22)31-13)6-4-16-10-23(35-28(16)27)15-3-5-18-20(9-15)17-7-8-29-11-21(17)26-25(18)32-14(2)33-26/h3-11H,12H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene?
4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene has a molecular weight of 473.56 g/mol, XLogP of 7.05, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(4-methyl-3,5,9-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),4,7(12),8,10,14,16-octaen-15-yl)-8-oxa-11-thia-3,5-diazatetracyclo[7.7.0.02,6.010,14]hexadeca-1(9),2(6),3,10(14),12,15-hexaene is sourced from PubChem (CID 118569142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).