4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol

C15H15N5O — CID 137178180

IUPAC4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol
SMILESCc1[nH]nc2c1C(c1ccc(O)cc1)c1c(n[nH]c1C)N2
InChIInChI=1S/C15H15N5O/c1-7-11-13(9-3-5-10(21)6-4-9)12-8(2)18-20-15(12)16-14(11)19-17-7/h3-6,13,21H,1-2H3,(H3,16,17,18,19,20)
InChIKeyWMGKOJSXVIYMCG-UHFFFAOYSA-N
MW281.32 g/mol
LogP2.69
Rot. Bonds1

About 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol

4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol (PubChem CID 137178180) has the molecular formula C15H15N5O and a molecular weight of 281.32 g/mol. Its IUPAC name is 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol.

Molecular Properties

Compound Name4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol
PubChem CID137178180
Molecular FormulaC15H15N5O
Molecular Weight281.32 g/mol
Exact Mass281.13
IUPAC Name4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol
SMILESCc1[nH]nc2c1C(c1ccc(O)cc1)c1c(n[nH]c1C)N2
InChIInChI=1S/C15H15N5O/c1-7-11-13(9-3-5-10(21)6-4-9)12-8(2)18-20-15(12)16-14(11)19-17-7/h3-6,13,21H,1-2H3,(H3,16,17,18,19,20)
InChIKeyWMGKOJSXVIYMCG-UHFFFAOYSA-N
XLogP2.69
TPSA89.62 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 52.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol?
The IUPAC name of 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol (CID 137178180) is 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol.
What is the SMILES notation for 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol?
The canonical SMILES for 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol is Cc1[nH]nc2c1C(c1ccc(O)cc1)c1c(n[nH]c1C)N2.
What is the InChIKey of 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol?
The InChIKey is WMGKOJSXVIYMCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O/c1-7-11-13(9-3-5-10(21)6-4-9)12-8(2)18-20-15(12)16-14(11)19-17-7/h3-6,13,21H,1-2H3,(H3,16,17,18,19,20).
What are the key properties of 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol?
4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol has a molecular weight of 281.32 g/mol, XLogP of 2.69, 1 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,10-dimethyl-2,4,5,11,12-pentazatricyclo[7.3.0.03,7]dodeca-1(12),3,6,9-tetraen-8-yl)phenol is sourced from PubChem (CID 137178180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).