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

C18H25N3 — CID 71596031

IUPAC(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-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](CCC#C)NC(=N1)N32
InChIInChI=1S/C18H25N3/c1-3-5-8-14-12-16-10-7-11-17-13-15(9-6-4-2)20-18(19-14)21(16)17/h1-2,14-17H,5-13H2,(H,19,20)/t14-,15+,16+,17-
InChIKeyAGTKNBIOOKDLJR-ZYGGUILKSA-N
MW283.42 g/mol
LogP2.53
Rot. Bonds4

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

(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596031) has the molecular formula C18H25N3 and a molecular weight of 283.42 g/mol. Its IUPAC name is (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596031
Molecular FormulaC18H25N3
Molecular Weight283.42 g/mol
Exact Mass283.20
IUPAC Name(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-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](CCC#C)NC(=N1)N32
InChIInChI=1S/C18H25N3/c1-3-5-8-14-12-16-10-7-11-17-13-15(9-6-4-2)20-18(19-14)21(16)17/h1-2,14-17H,5-13H2,(H,19,20)/t14-,15+,16+,17-
InChIKeyAGTKNBIOOKDLJR-ZYGGUILKSA-N
XLogP2.53
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596031) is (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-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](CCC#C)NC(=N1)N32.
What is the InChIKey of (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is AGTKNBIOOKDLJR-ZYGGUILKSA-N. The full InChI is InChI=1S/C18H25N3/c1-3-5-8-14-12-16-10-7-11-17-13-15(9-6-4-2)20-18(19-14)21(16)17/h1-2,14-17H,5-13H2,(H,19,20)/t14-,15+,16+,17-.
What are the key properties of (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 283.42 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S,9R,11S)-3,11-bis(but-3-ynyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).