4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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

C27H18N6OS — CID 118569043

IUPAC4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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)c3nccnc3c3[nH]c(C)nc43)sc12
InChIInChI=1S/C27H18N6OS/c1-12-30-19-11-34-26-17(21(19)31-12)6-4-15-10-20(35-27(15)26)14-3-5-16-18(9-14)22-24(29-8-7-28-22)25-23(16)32-13(2)33-25/h3-10H,11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyPPMVAHCYCWCDHA-UHFFFAOYSA-N
MW474.55 g/mol
LogP6.44
Rot. Bonds1

About 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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 118569043) has the molecular formula C27H18N6OS and a molecular weight of 474.55 g/mol. Its IUPAC name is 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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 CID118569043
Molecular FormulaC27H18N6OS
Molecular Weight474.55 g/mol
Exact Mass474.13
IUPAC Name4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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)c3nccnc3c3[nH]c(C)nc43)sc12
InChIInChI=1S/C27H18N6OS/c1-12-30-19-11-34-26-17(21(19)31-12)6-4-15-10-20(35-27(15)26)14-3-5-16-18(9-14)22-24(29-8-7-28-22)25-23(16)32-13(2)33-25/h3-10H,11H2,1-2H3,(H,30,31)(H,32,33)
InChIKeyPPMVAHCYCWCDHA-UHFFFAOYSA-N
XLogP6.44
TPSA92.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.55
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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 118569043) is 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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)c3nccnc3c3[nH]c(C)nc43)sc12.
What is the InChIKey of 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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 PPMVAHCYCWCDHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N6OS/c1-12-30-19-11-34-26-17(21(19)31-12)6-4-15-10-20(35-27(15)26)14-3-5-16-18(9-14)22-24(29-8-7-28-22)25-23(16)32-13(2)33-25/h3-10H,11H2,1-2H3,(H,30,31)(H,32,33).
What are the key properties of 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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 474.55 g/mol, XLogP of 6.44, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-12-(4-methyl-3,5,8,11-tetrazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),2(6),3,7,9,11,14,16-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 118569043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).