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

C17H23N3 — CID 71596229

IUPAC(1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-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/C17H23N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h1-2,13-16H,5-12H2,(H,18,19)/t13-,14+,15+,16-
InChIKeyONNLCSYSOOUIKQ-SYMSYNOKSA-N
MW269.39 g/mol
LogP2.14
Rot. Bonds4

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

(1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71596229) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-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-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71596229
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name(1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-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/C17H23N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h1-2,13-16H,5-12H2,(H,18,19)/t13-,14+,15+,16-
InChIKeyONNLCSYSOOUIKQ-SYMSYNOKSA-N
XLogP2.14
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

Batzelladine K
CID 49765265
(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-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595969
10-Methyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595996
(1R,4S,6R,10S)-6,10-di(nonyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596180
10-Methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596181
6-But-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596466
(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596519
(1R,4S,6R,10S)-10-methyl-6-nonyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 11034097
(1R,4S,6R,10S)-6-butyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653393
(1R,4S,6R,10S)-10-methyl-6-(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653394
(1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653535

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-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-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71596229) is (1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-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-ynyl)-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-ynyl)-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-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is ONNLCSYSOOUIKQ-SYMSYNOKSA-N. The full InChI is InChI=1S/C17H23N3/c1-3-5-7-13-11-15-9-10-16-12-14(8-6-4-2)19-17(18-13)20(15)16/h1-2,13-16H,5-12H2,(H,18,19)/t13-,14+,15+,16-.
What are the key properties of (1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 269.39 g/mol, XLogP of 2.14, 4 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-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71596229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).