3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol

C17H16N4O — CID 118159589

IUPAC3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(O)c1
InChIInChI=1S/C17H16N4O/c1-11-8-16-15(6-7-17-19-18-12(2)21(16)17)20(11)10-13-4-3-5-14(22)9-13/h3-9,22H,10H2,1-2H3
InChIKeyXWKMZEOZNZSQHO-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.05
Rot. Bonds2

About 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol

3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol (PubChem CID 118159589) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol.

Molecular Properties

Compound Name3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol
PubChem CID118159589
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol
SMILESCc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(O)c1
InChIInChI=1S/C17H16N4O/c1-11-8-16-15(6-7-17-19-18-12(2)21(16)17)20(11)10-13-4-3-5-14(22)9-13/h3-9,22H,10H2,1-2H3
InChIKeyXWKMZEOZNZSQHO-UHFFFAOYSA-N
XLogP3.05
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol?
The IUPAC name of 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol (CID 118159589) is 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol.
What is the SMILES notation for 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol?
The canonical SMILES for 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol is Cc1cc2c(ccc3nnc(C)n32)n1Cc1cccc(O)c1.
What is the InChIKey of 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol?
The InChIKey is XWKMZEOZNZSQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-11-8-16-15(6-7-17-19-18-12(2)21(16)17)20(11)10-13-4-3-5-14(22)9-13/h3-9,22H,10H2,1-2H3.
What are the key properties of 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol?
3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol has a molecular weight of 292.34 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4,12-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-5-yl)methyl]phenol is sourced from PubChem (CID 118159589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).