19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene

C30H35N3O — CID 53472994

IUPAC19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
SMILESCOc1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c3c2CCCCCCCCCC3)cc1
InChIInChI=1S/C30H35N3O/c1-22-28-26-16-12-7-5-3-4-6-8-13-17-27(26)29(23-18-20-25(34-2)21-19-23)31-30(28)33(32-22)24-14-10-9-11-15-24/h9-11,14-15,18-21H,3-8,12-13,16-17H2,1-2H3
InChIKeyRFNKCMHGHSKRRB-UHFFFAOYSA-N
MW453.63 g/mol
LogP7.62
Rot. Bonds3

About 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene

19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene (PubChem CID 53472994) has the molecular formula C30H35N3O and a molecular weight of 453.63 g/mol. Its IUPAC name is 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene.

Molecular Properties

Compound Name19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
PubChem CID53472994
Molecular FormulaC30H35N3O
Molecular Weight453.63 g/mol
Exact Mass453.28
IUPAC Name19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene
SMILESCOc1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c3c2CCCCCCCCCC3)cc1
InChIInChI=1S/C30H35N3O/c1-22-28-26-16-12-7-5-3-4-6-8-13-17-27(26)29(23-18-20-25(34-2)21-19-23)31-30(28)33(32-22)24-14-10-9-11-15-24/h9-11,14-15,18-21H,3-8,12-13,16-17H2,1-2H3
InChIKeyRFNKCMHGHSKRRB-UHFFFAOYSA-N
XLogP7.62
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.63
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene?
The IUPAC name of 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene (CID 53472994) is 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene.
What is the SMILES notation for 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene?
The canonical SMILES for 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene is COc1ccc(-c2nc3c(c(C)nn3-c3ccccc3)c3c2CCCCCCCCCC3)cc1.
What is the InChIKey of 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene?
The InChIKey is RFNKCMHGHSKRRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O/c1-22-28-26-16-12-7-5-3-4-6-8-13-17-27(26)29(23-18-20-25(34-2)21-19-23)31-30(28)33(32-22)24-14-10-9-11-15-24/h9-11,14-15,18-21H,3-8,12-13,16-17H2,1-2H3.
What are the key properties of 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene?
19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene has a molecular weight of 453.63 g/mol, XLogP of 7.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 19-(4-methoxyphenyl)-14-methyl-16-phenyl-15,16,18-triazatricyclo[10.7.0.013,17]nonadeca-1(12),13(17),14,18-tetraene is sourced from PubChem (CID 53472994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).