5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one

C26H27N3O4 — CID 143956222

IUPAC5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
SMILESCOc1cc(O)ccc1-c1ccc2c3c1CN(c1ccccc1OC)N3C(=O)CC(C)(C)N2
InChIInChI=1S/C26H27N3O4/c1-26(2)14-24(31)29-25-19(15-28(29)21-7-5-6-8-22(21)32-3)17(11-12-20(25)27-26)18-10-9-16(30)13-23(18)33-4/h5-13,27,30H,14-15H2,1-4H3
InChIKeyHBFRZSOMDJWFDQ-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.94
Rot. Bonds4

About 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one

5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one (PubChem CID 143956222) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one.

Molecular Properties

Compound Name5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
PubChem CID143956222
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one
SMILESCOc1cc(O)ccc1-c1ccc2c3c1CN(c1ccccc1OC)N3C(=O)CC(C)(C)N2
InChIInChI=1S/C26H27N3O4/c1-26(2)14-24(31)29-25-19(15-28(29)21-7-5-6-8-22(21)32-3)17(11-12-20(25)27-26)18-10-9-16(30)13-23(18)33-4/h5-13,27,30H,14-15H2,1-4H3
InChIKeyHBFRZSOMDJWFDQ-UHFFFAOYSA-N
XLogP4.94
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The IUPAC name of 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one (CID 143956222) is 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one.
What is the SMILES notation for 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The canonical SMILES for 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one is COc1cc(O)ccc1-c1ccc2c3c1CN(c1ccccc1OC)N3C(=O)CC(C)(C)N2.
What is the InChIKey of 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
The InChIKey is HBFRZSOMDJWFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-26(2)14-24(31)29-25-19(15-28(29)21-7-5-6-8-22(21)32-3)17(11-12-20(25)27-26)18-10-9-16(30)13-23(18)33-4/h5-13,27,30H,14-15H2,1-4H3.
What are the key properties of 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one?
5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one has a molecular weight of 445.52 g/mol, XLogP of 4.94, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-hydroxy-2-methoxyphenyl)-2-(2-methoxyphenyl)-10,10-dimethyl-1,2,9-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-trien-12-one is sourced from PubChem (CID 143956222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).