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

C21H35N3 — CID 71596228

IUPAC(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCC(C)=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC=C(C)C)NC(=N1)N32
InChIInChI=1S/C21H35N3/c1-15(2)7-5-9-17-13-19-11-12-20-14-18(10-6-8-16(3)4)23-21(22-17)24(19)20/h7-8,17-20H,5-6,9-14H2,1-4H3,(H,22,23)/t17-,18+,19+,20-
InChIKeyIJEGXPGRLBXRCN-JVSBHGNQSA-N
MW329.53 g/mol
LogP4.80
Rot. Bonds6

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

(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71596228) has the molecular formula C21H35N3 and a molecular weight of 329.53 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71596228
Molecular FormulaC21H35N3
Molecular Weight329.53 g/mol
Exact Mass329.28
IUPAC Name(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCC(C)=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC=C(C)C)NC(=N1)N32
InChIInChI=1S/C21H35N3/c1-15(2)7-5-9-17-13-19-11-12-20-14-18(10-6-8-16(3)4)23-21(22-17)24(19)20/h7-8,17-20H,5-6,9-14H2,1-4H3,(H,22,23)/t17-,18+,19+,20-
InChIKeyIJEGXPGRLBXRCN-JVSBHGNQSA-N
XLogP4.80
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.53
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,4S,6R,10R)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 44195966
10-Methyl-6-(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595998
(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
(1R,4S,6R,10S)-6,10-bis(but-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596227
4-Hexyl-1-(1,2,3,6-tetrahydropyridin-5-yl)-1,2,3,5,6,7,8,8a-octahydroimidazo[1,5-a]pyridin-4-ium
CID 176569506
(1R,4S,6R,10S)-6-but-3-enyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71653533
(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
6-Hept-4-enyl-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 74947851
(1S,4S,6R,10R)-6-methyl-10-(4-methylpent-3-enyl)-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 101399528
(1S,4R,6S,10S)-6-[(E)-hept-4-enyl]-10-heptyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 101480506
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018460
1-[2-(Cyclohexen-1-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111018461

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (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) is (1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-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(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is CC(C)=CCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCC=C(C)C)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is IJEGXPGRLBXRCN-JVSBHGNQSA-N. The full InChI is InChI=1S/C21H35N3/c1-15(2)7-5-9-17-13-19-11-12-20-14-18(10-6-8-16(3)4)23-21(22-17)24(19)20/h7-8,17-20H,5-6,9-14H2,1-4H3,(H,22,23)/t17-,18+,19+,20-.
What are the key properties of (1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-bis(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 329.53 g/mol, XLogP of 4.80, 6 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(4-methylpent-3-enyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71596228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).