17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

C28H23N3O — CID 90739361

IUPAC17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCOc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1
InChIInChI=1S/C28H23N3O/c1-18-25-26(20-12-15-22(32-2)16-13-20)27-23-11-7-6-8-19(23)14-17-24(27)29-28(25)31(30-18)21-9-4-3-5-10-21/h3-13,15-16H,14,17H2,1-2H3
InChIKeyCOTWNRAJJKWOTD-UHFFFAOYSA-N
MW417.51 g/mol
LogP6.17
Rot. Bonds3

About 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene

17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (PubChem CID 90739361) has the molecular formula C28H23N3O and a molecular weight of 417.51 g/mol. Its IUPAC name is 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.

Molecular Properties

Compound Name17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
PubChem CID90739361
Molecular FormulaC28H23N3O
Molecular Weight417.51 g/mol
Exact Mass417.18
IUPAC Name17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene
SMILESCOc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1
InChIInChI=1S/C28H23N3O/c1-18-25-26(20-12-15-22(32-2)16-13-20)27-23-11-7-6-8-19(23)14-17-24(27)29-28(25)31(30-18)21-9-4-3-5-10-21/h3-13,15-16H,14,17H2,1-2H3
InChIKeyCOTWNRAJJKWOTD-UHFFFAOYSA-N
XLogP6.17
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 56.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The IUPAC name of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene (CID 90739361) is 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene.
What is the SMILES notation for 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The canonical SMILES for 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is COc1ccc(-c2c3c(nc4c2c(C)nn4-c2ccccc2)CCc2ccccc2-3)cc1.
What is the InChIKey of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
The InChIKey is COTWNRAJJKWOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O/c1-18-25-26(20-12-15-22(32-2)16-13-20)27-23-11-7-6-8-19(23)14-17-24(27)29-28(25)31(30-18)21-9-4-3-5-10-21/h3-13,15-16H,14,17H2,1-2H3.
What are the key properties of 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene?
17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene has a molecular weight of 417.51 g/mol, XLogP of 6.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 17-(4-methoxyphenyl)-15-methyl-13-phenyl-11,13,14-triazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,11,14,16-heptaene is sourced from PubChem (CID 90739361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).