2-methyl-2-(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

C12H17N5O — CID 12666107

IUPAC2-methyl-2-(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
SMILESCc1nc2ncnn2c2c1CCN2C(C)(C)CO
InChIInChI=1S/C12H17N5O/c1-8-9-4-5-16(12(2,3)6-18)10(9)17-11(15-8)13-7-14-17/h7,18H,4-6H2,1-3H3
InChIKeyQOSNQSCWGBQGFB-UHFFFAOYSA-N
MW247.30 g/mol
LogP0.57
Rot. Bonds2

About 2-methyl-2-(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

2-methyl-2-(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 12666107) has the molecular formula C12H17N5O and a molecular weight of 247.30 g/mol. Its IUPAC name is 2-methyl-2-(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 Name2-methyl-2-(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 CID12666107
Molecular FormulaC12H17N5O
Molecular Weight247.30 g/mol
Exact Mass247.14
IUPAC Name2-methyl-2-(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
SMILESCc1nc2ncnn2c2c1CCN2C(C)(C)CO
InChIInChI=1S/C12H17N5O/c1-8-9-4-5-16(12(2,3)6-18)10(9)17-11(15-8)13-7-14-17/h7,18H,4-6H2,1-3H3
InChIKeyQOSNQSCWGBQGFB-UHFFFAOYSA-N
XLogP0.57
TPSA66.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.30
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(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 2-methyl-2-(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 12666107) is 2-methyl-2-(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 2-methyl-2-(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 2-methyl-2-(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 Cc1nc2ncnn2c2c1CCN2C(C)(C)CO.
What is the InChIKey of 2-methyl-2-(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 QOSNQSCWGBQGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O/c1-8-9-4-5-16(12(2,3)6-18)10(9)17-11(15-8)13-7-14-17/h7,18H,4-6H2,1-3H3.
What are the key properties of 2-methyl-2-(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?
2-methyl-2-(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 247.30 g/mol, XLogP of 0.57, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(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 12666107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).