9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

C27H24N4O3 — CID 3719322

IUPAC9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2Oc3ccccc3C3=C2C(c2ccccc2C)n2ncnc2N3)c(OC)c1
InChIInChI=1S/C27H24N4O3/c1-16-8-4-5-9-18(16)25-23-24(30-27-28-15-29-31(25)27)19-10-6-7-11-21(19)34-26(23)20-13-12-17(32-2)14-22(20)33-3/h4-15,25-26H,1-3H3,(H,28,29,30)
InChIKeyZCWONBMRJSZABL-UHFFFAOYSA-N
MW452.51 g/mol
LogP5.16
Rot. Bonds4

About 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene

9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (PubChem CID 3719322) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.

Molecular Properties

Compound Name9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
PubChem CID3719322
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
SMILESCOc1ccc(C2Oc3ccccc3C3=C2C(c2ccccc2C)n2ncnc2N3)c(OC)c1
InChIInChI=1S/C27H24N4O3/c1-16-8-4-5-9-18(16)25-23-24(30-27-28-15-29-31(25)27)19-10-6-7-11-21(19)34-26(23)20-13-12-17(32-2)14-22(20)33-3/h4-15,25-26H,1-3H3,(H,28,29,30)
InChIKeyZCWONBMRJSZABL-UHFFFAOYSA-N
XLogP5.16
TPSA70.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The IUPAC name of 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene (CID 3719322) is 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene.
What is the SMILES notation for 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The canonical SMILES for 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is COc1ccc(C2Oc3ccccc3C3=C2C(c2ccccc2C)n2ncnc2N3)c(OC)c1.
What is the InChIKey of 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
The InChIKey is ZCWONBMRJSZABL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-16-8-4-5-9-18(16)25-23-24(30-27-28-15-29-31(25)27)19-10-6-7-11-21(19)34-26(23)20-13-12-17(32-2)14-22(20)33-3/h4-15,25-26H,1-3H3,(H,28,29,30).
What are the key properties of 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene?
9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene has a molecular weight of 452.51 g/mol, XLogP of 5.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,4-dimethoxyphenyl)-11-(2-methylphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene is sourced from PubChem (CID 3719322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).