(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

C17H27N3 — CID 71596227

IUPAC(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESC=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC=C)NC(=N1)N32
InChIInChI=1S/C17H27N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h3-4,13-16H,1-2,5-12H2,(H,18,19)/t13-,14+,15+,16-
InChIKeyJLAOQVCTKQECKC-SYMSYNOKSA-N
MW273.42 g/mol
LogP3.24
Rot. Bonds6

About (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71596227) has the molecular formula C17H27N3 and a molecular weight of 273.42 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71596227
Molecular FormulaC17H27N3
Molecular Weight273.42 g/mol
Exact Mass273.22
IUPAC Name(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESC=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC=C)NC(=N1)N32
InChIInChI=1S/C17H27N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h3-4,13-16H,1-2,5-12H2,(H,18,19)/t13-,14+,15+,16-
InChIKeyJLAOQVCTKQECKC-SYMSYNOKSA-N
XLogP3.24
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene with MolForge

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Related Compounds

(1R,4S,6R,10S)-6,10-dibutyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595964
10-Methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595998
(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596228
(1R,4S,6R,10S)-6-but-3-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653533
(1R,4S,6R,10S)-10-methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653534
(1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 100961439
(1S,4S,6R,10R)-6,10-dibutyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 101243245

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71596227) is (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is C=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC=C)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is JLAOQVCTKQECKC-SYMSYNOKSA-N. The full InChI is InChI=1S/C17H27N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h3-4,13-16H,1-2,5-12H2,(H,18,19)/t13-,14+,15+,16-.
What are the key properties of (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 273.42 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71596227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).