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

C14H23N3 — CID 71653533

IUPAC(1R,4S,6R,10S)-6-but-3-enyl-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/C14H23N3/c1-3-4-5-11-9-13-7-6-12-8-10(2)15-14(16-11)17(12)13/h3,10-13H,1,4-9H2,2H3,(H,15,16)/t10-,11+,12+,13-/m0/s1
InChIKeyBXSSJPWSAQQNRK-LOWDOPEQSA-N
MW233.36 g/mol
LogP2.30
Rot. Bonds3

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

(1R,4S,6R,10S)-6-but-3-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71653533) has the molecular formula C14H23N3 and a molecular weight of 233.36 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6-but-3-enyl-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-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71653533
Molecular FormulaC14H23N3
Molecular Weight233.36 g/mol
Exact Mass233.19
IUPAC Name(1R,4S,6R,10S)-6-but-3-enyl-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/C14H23N3/c1-3-4-5-11-9-13-7-6-12-8-10(2)15-14(16-11)17(12)13/h3,10-13H,1,4-9H2,2H3,(H,15,16)/t10-,11+,12+,13-/m0/s1
InChIKeyBXSSJPWSAQQNRK-LOWDOPEQSA-N
XLogP2.30
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.36
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595998
10-Methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596181
(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596227
(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-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-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
(1S,4R,6S,10R)-10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 101521659
(1S,4R,6S,10R)-6,10-dimethyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 102001064

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6-but-3-enyl-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-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71653533) is (1R,4S,6R,10S)-6-but-3-enyl-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-enyl-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-enyl-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-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is BXSSJPWSAQQNRK-LOWDOPEQSA-N. The full InChI is InChI=1S/C14H23N3/c1-3-4-5-11-9-13-7-6-12-8-10(2)15-14(16-11)17(12)13/h3,10-13H,1,4-9H2,2H3,(H,15,16)/t10-,11+,12+,13-/m0/s1.
What are the key properties of (1R,4S,6R,10S)-6-but-3-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6-but-3-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 233.36 g/mol, XLogP of 2.30, 3 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-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71653533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).