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

C17H18N6O2 — CID 12671263

IUPAC3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl pyridine-3-carboxylate
SMILESCc1nc2ncnn2c2c1CCN2CCCOC(=O)c1cccnc1
InChIInChI=1S/C17H18N6O2/c1-12-14-5-8-22(15(14)23-17(21-12)19-11-20-23)7-3-9-25-16(24)13-4-2-6-18-10-13/h2,4,6,10-11H,3,5,7-9H2,1H3
InChIKeyZLEWTWGSVBQURB-UHFFFAOYSA-N
MW338.37 g/mol
LogP1.44
Rot. Bonds5

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

3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl pyridine-3-carboxylate (PubChem CID 12671263) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 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)propyl pyridine-3-carboxylate.

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)propyl pyridine-3-carboxylate
PubChem CID12671263
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl pyridine-3-carboxylate
SMILESCc1nc2ncnn2c2c1CCN2CCCOC(=O)c1cccnc1
InChIInChI=1S/C17H18N6O2/c1-12-14-5-8-22(15(14)23-17(21-12)19-11-20-23)7-3-9-25-16(24)13-4-2-6-18-10-13/h2,4,6,10-11H,3,5,7-9H2,1H3
InChIKeyZLEWTWGSVBQURB-UHFFFAOYSA-N
XLogP1.44
TPSA85.51 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

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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)propyl pyridine-3-carboxylate?
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)propyl pyridine-3-carboxylate (CID 12671263) is 3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl pyridine-3-carboxylate.
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)propyl pyridine-3-carboxylate?
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)propyl pyridine-3-carboxylate is Cc1nc2ncnn2c2c1CCN2CCCOC(=O)c1cccnc1.
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)propyl pyridine-3-carboxylate?
The InChIKey is ZLEWTWGSVBQURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-12-14-5-8-22(15(14)23-17(21-12)19-11-20-23)7-3-9-25-16(24)13-4-2-6-18-10-13/h2,4,6,10-11H,3,5,7-9H2,1H3.
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)propyl pyridine-3-carboxylate?
3-(7-methyl-1,3,8,10,12-pentazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraen-3-yl)propyl pyridine-3-carboxylate has a molecular weight of 338.37 g/mol, XLogP of 1.44, 5 rotatable bonds, 0 hydrogen bond donors, and 8 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)propyl pyridine-3-carboxylate is sourced from PubChem (CID 12671263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).