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

C14H21N3 — CID 71653535

IUPAC(1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-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](C)NC(=N1)N32
InChIInChI=1S/C14H21N3/c1-3-4-5-11-9-13-7-6-12-8-10(2)15-14(16-11)17(12)13/h1,10-13H,4-9H2,2H3,(H,15,16)/t10-,11+,12+,13-/m0/s1
InChIKeyMRCCRTQAIVSLAS-LOWDOPEQSA-N
MW231.34 g/mol
LogP1.74
Rot. Bonds2

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

(1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71653535) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71653535
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name(1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-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](C)NC(=N1)N32
InChIInChI=1S/C14H21N3/c1-3-4-5-11-9-13-7-6-12-8-10(2)15-14(16-11)17(12)13/h1,10-13H,4-9H2,2H3,(H,15,16)/t10-,11+,12+,13-/m0/s1
InChIKeyMRCCRTQAIVSLAS-LOWDOPEQSA-N
XLogP1.74
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.74
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 (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71653535) is (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-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](C)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is MRCCRTQAIVSLAS-LOWDOPEQSA-N. The full InChI is InChI=1S/C14H21N3/c1-3-4-5-11-9-13-7-6-12-8-10(2)15-14(16-11)17(12)13/h1,10-13H,4-9H2,2H3,(H,15,16)/t10-,11+,12+,13-/m0/s1.
What are the key properties of (1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 231.34 g/mol, XLogP of 1.74, 2 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-but-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71653535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).