(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C15H25N3 — CID 71653676

IUPAC(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESC=CCC[C@H]1C[C@H]2CCC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C15H25N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h3,11-14H,1,4-10H2,2H3,(H,16,17)/t11-,12+,13+,14-/m1/s1
InChIKeyDBLFUEKXZOQDDF-ZOBORPQBSA-N
MW247.39 g/mol
LogP2.69
Rot. Bonds3

About (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71653676) has the molecular formula C15H25N3 and a molecular weight of 247.39 g/mol. Its IUPAC name is (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71653676
Molecular FormulaC15H25N3
Molecular Weight247.39 g/mol
Exact Mass247.20
IUPAC Name(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESC=CCC[C@H]1C[C@H]2CCC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C15H25N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h3,11-14H,1,4-10H2,2H3,(H,16,17)/t11-,12+,13+,14-/m1/s1
InChIKeyDBLFUEKXZOQDDF-ZOBORPQBSA-N
XLogP2.69
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.39
LogP ≤ 52.69
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 (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71653676) is (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is C=CCC[C@H]1C[C@H]2CCC[C@H]3C[C@@H](C)NC(=N1)N23.
What is the InChIKey of (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is DBLFUEKXZOQDDF-ZOBORPQBSA-N. The full InChI is InChI=1S/C15H25N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h3,11-14H,1,4-10H2,2H3,(H,16,17)/t11-,12+,13+,14-/m1/s1.
What are the key properties of (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 247.39 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71653676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).