3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol

C11H15N5O — CID 12671257

IUPAC3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol
SMILESCc1nc2ncnn2c2c1CCN2CCCO
InChIInChI=1S/C11H15N5O/c1-8-9-3-5-15(4-2-6-17)10(9)16-11(14-8)12-7-13-16/h7,17H,2-6H2,1H3
InChIKeyLNNYLMNECXRPQE-UHFFFAOYSA-N
MW233.27 g/mol
LogP0.18
Rot. Bonds3

About 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol

3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol (PubChem CID 12671257) has the molecular formula C11H15N5O and a molecular weight of 233.27 g/mol. Its IUPAC name is 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol
PubChem CID12671257
Molecular FormulaC11H15N5O
Molecular Weight233.27 g/mol
Exact Mass233.13
IUPAC Name3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol
SMILESCc1nc2ncnn2c2c1CCN2CCCO
InChIInChI=1S/C11H15N5O/c1-8-9-3-5-15(4-2-6-17)10(9)16-11(14-8)12-7-13-16/h7,17H,2-6H2,1H3
InChIKeyLNNYLMNECXRPQE-UHFFFAOYSA-N
XLogP0.18
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol?
The IUPAC name of 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol (CID 12671257) is 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol.
What is the SMILES notation for 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol?
The canonical SMILES for 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol is Cc1nc2ncnn2c2c1CCN2CCCO.
What is the InChIKey of 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol?
The InChIKey is LNNYLMNECXRPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5O/c1-8-9-3-5-15(4-2-6-17)10(9)16-11(14-8)12-7-13-16/h7,17H,2-6H2,1H3.
What are the key properties of 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol?
3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol has a molecular weight of 233.27 g/mol, XLogP of 0.18, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propan-1-ol is sourced from PubChem (CID 12671257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).