12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol

C12H16N4O — CID 152792589

IUPAC12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol
SMILESCC(C)c1cc2n(n1)Cc1nccn1CC2O
InChIInChI=1S/C12H16N4O/c1-8(2)9-5-10-11(17)6-15-4-3-13-12(15)7-16(10)14-9/h3-5,8,11,17H,6-7H2,1-2H3
InChIKeySIEINVWMDIMDOD-UHFFFAOYSA-N
MW232.29 g/mol
LogP1.30
Rot. Bonds1

About 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol

12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol (PubChem CID 152792589) has the molecular formula C12H16N4O and a molecular weight of 232.29 g/mol. Its IUPAC name is 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol.

Molecular Properties

Compound Name12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol
PubChem CID152792589
Molecular FormulaC12H16N4O
Molecular Weight232.29 g/mol
Exact Mass232.13
IUPAC Name12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol
SMILESCC(C)c1cc2n(n1)Cc1nccn1CC2O
InChIInChI=1S/C12H16N4O/c1-8(2)9-5-10-11(17)6-15-4-3-13-12(15)7-16(10)14-9/h3-5,8,11,17H,6-7H2,1-2H3
InChIKeySIEINVWMDIMDOD-UHFFFAOYSA-N
XLogP1.30
TPSA55.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.29
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol?
The IUPAC name of 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol (CID 152792589) is 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol.
What is the SMILES notation for 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol?
The canonical SMILES for 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol is CC(C)c1cc2n(n1)Cc1nccn1CC2O.
What is the InChIKey of 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol?
The InChIKey is SIEINVWMDIMDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O/c1-8(2)9-5-10-11(17)6-15-4-3-13-12(15)7-16(10)14-9/h3-5,8,11,17H,6-7H2,1-2H3.
What are the key properties of 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol?
12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol has a molecular weight of 232.29 g/mol, XLogP of 1.30, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-propan-2-yl-1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-9-ol is sourced from PubChem (CID 152792589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).