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

C19H35N3 — CID 71596519

IUPAC(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCC)NC(=N1)N32
InChIInChI=1S/C19H35N3/c1-3-5-7-9-15-13-17-11-12-18-14-16(10-8-6-4-2)21-19(20-15)22(17)18/h15-18H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17+,18-
InChIKeyHUSSWULPFZKZKB-FZDBZEDMSA-N
MW305.51 g/mol
LogP4.47
Rot. Bonds8

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

(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71596519) has the molecular formula C19H35N3 and a molecular weight of 305.51 g/mol. Its IUPAC name is (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71596519
Molecular FormulaC19H35N3
Molecular Weight305.51 g/mol
Exact Mass305.28
IUPAC Name(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCC)NC(=N1)N32
InChIInChI=1S/C19H35N3/c1-3-5-7-9-15-13-17-11-12-18-14-16(10-8-6-4-2)21-19(20-15)22(17)18/h15-18H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17+,18-
InChIKeyHUSSWULPFZKZKB-FZDBZEDMSA-N
XLogP4.47
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.51
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

merobatzelladine B
CID 44195968
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
(1R,4S,6R,10S)-6,10-bis(4-methylpentyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71595965
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
(1R,4S,6R,10S)-6,10-bis(but-3-ynyl)-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596229
6-But-3-ynyl-10-methyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596466
(1S,4R,6S,10R)-6-methyl-10-nonyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 10524605
(1R,4S,6R,10S)-6,10-dimethyl-7,9-diaza-12-azoniatricyclo[6.3.1.04,12]dodec-8(12)-ene
CID 10612809

Frequently Asked Questions

What is the IUPAC name of (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71596519) is (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is CCCCC[C@@H]1C[C@@H]2CC[C@@H]3C[C@H](CCCCC)NC(=N1)N32.
What is the InChIKey of (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is HUSSWULPFZKZKB-FZDBZEDMSA-N. The full InChI is InChI=1S/C19H35N3/c1-3-5-7-9-15-13-17-11-12-18-14-16(10-8-6-4-2)21-19(20-15)22(17)18/h15-18H,3-14H2,1-2H3,(H,20,21)/t15-,16+,17+,18-.
What are the key properties of (1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 305.51 g/mol, XLogP of 4.47, 8 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-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71596519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).