2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol

C17H16N4O — CID 58382075

IUPAC2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ncn3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C17H16N4O/c1-17(2,22)12-5-3-11(4-6-12)15-14-9-19-16-13(7-8-18-16)21(14)10-20-15/h3-10,18,22H,1-2H3
InChIKeyIZLLMZSHYFNDDD-UHFFFAOYSA-N
MW292.34 g/mol
LogP3.11
Rot. Bonds2

About 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol

2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol (PubChem CID 58382075) has the molecular formula C17H16N4O and a molecular weight of 292.34 g/mol. Its IUPAC name is 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol
PubChem CID58382075
Molecular FormulaC17H16N4O
Molecular Weight292.34 g/mol
Exact Mass292.13
IUPAC Name2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(-c2ncn3c2cnc2[nH]ccc23)cc1
InChIInChI=1S/C17H16N4O/c1-17(2,22)12-5-3-11(4-6-12)15-14-9-19-16-13(7-8-18-16)21(14)10-20-15/h3-10,18,22H,1-2H3
InChIKeyIZLLMZSHYFNDDD-UHFFFAOYSA-N
XLogP3.11
TPSA66.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
The IUPAC name of 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol (CID 58382075) is 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol.
What is the SMILES notation for 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
The canonical SMILES for 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol is CC(C)(O)c1ccc(-c2ncn3c2cnc2[nH]ccc23)cc1.
What is the InChIKey of 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
The InChIKey is IZLLMZSHYFNDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O/c1-17(2,22)12-5-3-11(4-6-12)15-14-9-19-16-13(7-8-18-16)21(14)10-20-15/h3-10,18,22H,1-2H3.
What are the key properties of 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol?
2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol has a molecular weight of 292.34 g/mol, XLogP of 3.11, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-10-yl)phenyl]propan-2-ol is sourced from PubChem (CID 58382075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).