3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane

C17H33N3 — CID 143036470

IUPAC3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane
SMILESCCCC(CCC)C1C(C)NC2NC3CCNCC3C21
InChIInChI=1S/C17H33N3/c1-4-6-12(7-5-2)15-11(3)19-17-16(15)13-10-18-9-8-14(13)20-17/h11-20H,4-10H2,1-3H3
InChIKeyXSNFKKQTODLDQG-UHFFFAOYSA-N
MW279.47 g/mol
LogP2.33
Rot. Bonds5

About 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane

3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane (PubChem CID 143036470) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane
PubChem CID143036470
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane
SMILESCCCC(CCC)C1C(C)NC2NC3CCNCC3C21
InChIInChI=1S/C17H33N3/c1-4-6-12(7-5-2)15-11(3)19-17-16(15)13-10-18-9-8-14(13)20-17/h11-20H,4-10H2,1-3H3
InChIKeyXSNFKKQTODLDQG-UHFFFAOYSA-N
XLogP2.33
TPSA36.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 52.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane (CID 143036470) is 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane is CCCC(CCC)C1C(C)NC2NC3CCNCC3C21.
What is the InChIKey of 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane?
The InChIKey is XSNFKKQTODLDQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-4-6-12(7-5-2)15-11(3)19-17-16(15)13-10-18-9-8-14(13)20-17/h11-20H,4-10H2,1-3H3.
What are the key properties of 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane?
3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane has a molecular weight of 279.47 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-heptan-4-yl-4-methyl-5,7,11-triazatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 143036470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).