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

C17H19N5O — CID 12671246

IUPAC2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol
SMILESCc1nc2ncnn2c2c1CCN2C(C)C(O)c1ccccc1
InChIInChI=1S/C17H19N5O/c1-11-14-8-9-21(16(14)22-17(20-11)18-10-19-22)12(2)15(23)13-6-4-3-5-7-13/h3-7,10,12,15,23H,8-9H2,1-2H3
InChIKeyFZCXAHKAYXMLKZ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.92
Rot. Bonds3

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

2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol (PubChem CID 12671246) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol.

Molecular Properties

Compound Name2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol
PubChem CID12671246
Molecular FormulaC17H19N5O
Molecular Weight309.37 g/mol
Exact Mass309.16
IUPAC Name2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol
SMILESCc1nc2ncnn2c2c1CCN2C(C)C(O)c1ccccc1
InChIInChI=1S/C17H19N5O/c1-11-14-8-9-21(16(14)22-17(20-11)18-10-19-22)12(2)15(23)13-6-4-3-5-7-13/h3-7,10,12,15,23H,8-9H2,1-2H3
InChIKeyFZCXAHKAYXMLKZ-UHFFFAOYSA-N
XLogP1.92
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol?
The IUPAC name of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol (CID 12671246) is 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol.
What is the SMILES notation for 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol?
The canonical SMILES for 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol is Cc1nc2ncnn2c2c1CCN2C(C)C(O)c1ccccc1.
What is the InChIKey of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol?
The InChIKey is FZCXAHKAYXMLKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O/c1-11-14-8-9-21(16(14)22-17(20-11)18-10-19-22)12(2)15(23)13-6-4-3-5-7-13/h3-7,10,12,15,23H,8-9H2,1-2H3.
What are the key properties of 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol?
2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol has a molecular weight of 309.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)-1-phenylpropan-1-ol is sourced from PubChem (CID 12671246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).