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

C18H33N3 — CID 71596059

IUPAC(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCC)NC(=N1)N32
InChIInChI=1S/C18H33N3/c1-3-5-8-14-12-16-10-7-11-17-13-15(9-6-4-2)20-18(19-14)21(16)17/h14-17H,3-13H2,1-2H3,(H,19,20)/t14-,15+,16+,17-
InChIKeyMVIOWRQZJPXZPK-ZYGGUILKSA-N
MW291.48 g/mol
LogP4.08
Rot. Bonds6

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

(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596059) has the molecular formula C18H33N3 and a molecular weight of 291.48 g/mol. Its IUPAC name is (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596059
Molecular FormulaC18H33N3
Molecular Weight291.48 g/mol
Exact Mass291.27
IUPAC Name(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCC)NC(=N1)N32
InChIInChI=1S/C18H33N3/c1-3-5-8-14-12-16-10-7-11-17-13-15(9-6-4-2)20-18(19-14)21(16)17/h14-17H,3-13H2,1-2H3,(H,19,20)/t14-,15+,16+,17-
InChIKeyMVIOWRQZJPXZPK-ZYGGUILKSA-N
XLogP4.08
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.48
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,5S,9R,11S)-3,11-bis(4-methylpent-3-enyl)-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71596030
(3S,5R,9S,11R)-3-but-3-enyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
CID 71653676
[(2R)-8-[(1R,4S,6R,10S)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-en-6-yl]octan-2-yl] (1S,4S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene-5-carboxylate
CID 155561548
(1R,4S,6R,10S)-6-(2-cyclopropylethyl)-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653671
(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
5-butyl-2-ethyl-3-(3-ethylcyclohexyl)imidazolidin-4-one
CID 83258233
5-butyl-3-(3-ethylcyclohexyl)-2-propylimidazolidin-4-one
CID 83266721
3-butyl-5-ethyl-2,6,8,10,11-pentazabicyclo[5.3.1]undeca-1(10),7(11),8-triene
CID 173031397
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CID 139750067
3-[(3R,8aR)-3-butyl-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]propan-1-ol
CID 134827947
[4-[[(1R,4S,10S)-10-heptyl-6-methyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodeca-5,8(12)-diene-5-carbonyl]oxymethyl]phenyl]methyl (1R,4S,10S)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodeca-5,8-diene-5-carboxylate
CID 101266003
(1S,4S,6R,10R)-6,10-dibutyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 15548608

Frequently Asked Questions

What is the IUPAC name of (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596059) is (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CCCC[C@@H]1C[C@@H]2CCC[C@@H]3C[C@H](CCCC)NC(=N1)N32.
What is the InChIKey of (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is MVIOWRQZJPXZPK-ZYGGUILKSA-N. The full InChI is InChI=1S/C18H33N3/c1-3-5-8-14-12-16-10-7-11-17-13-15(9-6-4-2)20-18(19-14)21(16)17/h14-17H,3-13H2,1-2H3,(H,19,20)/t14-,15+,16+,17-.
What are the key properties of (3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
(3R,5S,9R,11S)-3,11-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 291.48 g/mol, XLogP of 4.08, 6 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-dibutyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).