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

C17H31N3 — CID 100961439

IUPAC(1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C17H31N3/c1-3-4-5-6-7-8-14-12-16-10-9-15-11-13(2)18-17(19-14)20(15)16/h13-16H,3-12H2,1-2H3,(H,18,19)/t13-,14+,15+,16-/m1/s1
InChIKeyGYGLWOFUKPMJLM-FXUDXRNXSA-N
MW277.46 g/mol
LogP3.69
Rot. Bonds6

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

(1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 100961439) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID100961439
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name(1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=N1)N23
InChIInChI=1S/C17H31N3/c1-3-4-5-6-7-8-14-12-16-10-9-15-11-13(2)18-17(19-14)20(15)16/h13-16H,3-12H2,1-2H3,(H,18,19)/t13-,14+,15+,16-/m1/s1
InChIKeyGYGLWOFUKPMJLM-FXUDXRNXSA-N
XLogP3.69
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.46
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 100961439) is (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is CCCCCCC[C@H]1C[C@H]2CC[C@H]3C[C@@H](C)NC(=N1)N23.
What is the InChIKey of (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is GYGLWOFUKPMJLM-FXUDXRNXSA-N. The full InChI is InChI=1S/C17H31N3/c1-3-4-5-6-7-8-14-12-16-10-9-15-11-13(2)18-17(19-14)20(15)16/h13-16H,3-12H2,1-2H3,(H,18,19)/t13-,14+,15+,16-/m1/s1.
What are the key properties of (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 277.46 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,6S,10R)-6-heptyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 100961439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).