11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol

C25H25N3O3 — CID 122551704

IUPAC11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCOc1ccccc1C1CC(O)c2nc3ccc(-c4ccc(C(C)(C)O)cc4)nc3n21
InChIInChI=1S/C25H25N3O3/c1-25(2,30)16-10-8-15(9-11-16)18-12-13-19-23(26-18)28-20(14-21(29)24(28)27-19)17-6-4-5-7-22(17)31-3/h4-13,20-21,29-30H,14H2,1-3H3
InChIKeyFUMXWCXIKLKMMQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP4.36
Rot. Bonds4

About 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol

11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (PubChem CID 122551704) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.

Molecular Properties

Compound Name11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
PubChem CID122551704
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol
SMILESCOc1ccccc1C1CC(O)c2nc3ccc(-c4ccc(C(C)(C)O)cc4)nc3n21
InChIInChI=1S/C25H25N3O3/c1-25(2,30)16-10-8-15(9-11-16)18-12-13-19-23(26-18)28-20(14-21(29)24(28)27-19)17-6-4-5-7-22(17)31-3/h4-13,20-21,29-30H,14H2,1-3H3
InChIKeyFUMXWCXIKLKMMQ-UHFFFAOYSA-N
XLogP4.36
TPSA80.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The IUPAC name of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol (CID 122551704) is 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol.
What is the SMILES notation for 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The canonical SMILES for 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is COc1ccccc1C1CC(O)c2nc3ccc(-c4ccc(C(C)(C)O)cc4)nc3n21.
What is the InChIKey of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
The InChIKey is FUMXWCXIKLKMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-25(2,30)16-10-8-15(9-11-16)18-12-13-19-23(26-18)28-20(14-21(29)24(28)27-19)17-6-4-5-7-22(17)31-3/h4-13,20-21,29-30H,14H2,1-3H3.
What are the key properties of 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol?
11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol has a molecular weight of 415.49 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[4-(2-hydroxypropan-2-yl)phenyl]-3-(2-methoxyphenyl)-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-5-ol is sourced from PubChem (CID 122551704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).