11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C17H29N3 — CID 71596436

IUPAC11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)=CCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C17H29N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h6,13-16H,4-5,7-11H2,1-3H3,(H,18,19)
InChIKeyYVWJYDWVBCJZBP-UHFFFAOYSA-N
MW275.44 g/mol
LogP3.47
Rot. Bonds3

About 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596436) has the molecular formula C17H29N3 and a molecular weight of 275.44 g/mol. Its IUPAC name is 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596436
Molecular FormulaC17H29N3
Molecular Weight275.44 g/mol
Exact Mass275.24
IUPAC Name11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCC(C)=CCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C17H29N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h6,13-16H,4-5,7-11H2,1-3H3,(H,18,19)
InChIKeyYVWJYDWVBCJZBP-UHFFFAOYSA-N
XLogP3.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596436) is 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CC(C)=CCCC1CC2CCCC3CC(C)NC(=N1)N23.
What is the InChIKey of 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is YVWJYDWVBCJZBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3/c1-12(2)6-4-7-14-11-16-9-5-8-15-10-13(3)18-17(19-14)20(15)16/h6,13-16H,4-5,7-11H2,1-3H3,(H,18,19).
What are the key properties of 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 275.44 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methyl-3-(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).