10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

C15H27N3 — CID 71596181

IUPAC10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCCC1CC2CCC3CC(C)NC(=N1)N23
InChIInChI=1S/C15H27N3/c1-3-4-5-6-12-10-14-8-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17)
InChIKeyQUHWOQFRSXUNPM-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.91
Rot. Bonds4

About 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene

10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (PubChem CID 71596181) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.

Molecular Properties

Compound Name10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
PubChem CID71596181
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
SMILESCCCCCC1CC2CCC3CC(C)NC(=N1)N23
InChIInChI=1S/C15H27N3/c1-3-4-5-6-12-10-14-8-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17)
InChIKeyQUHWOQFRSXUNPM-UHFFFAOYSA-N
XLogP2.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.91
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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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
(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
(1R,4S,6R,10S)-6,10-dipentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene
CID 71596519
6-butyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 66633673
6-propyl-3,4,6,7,8,9-hexahydro-2H-pyrimido[1,2-a]pyrimidine
CID 139392371

Frequently Asked Questions

What is the IUPAC name of 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The IUPAC name of 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene (CID 71596181) is 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene.
What is the SMILES notation for 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The canonical SMILES for 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is CCCCCC1CC2CCC3CC(C)NC(=N1)N23.
What is the InChIKey of 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
The InChIKey is QUHWOQFRSXUNPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-3-4-5-6-12-10-14-8-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene?
10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene has a molecular weight of 249.40 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-6-pentyl-7,9,12-triazatricyclo[6.3.1.04,12]dodec-7-ene is sourced from PubChem (CID 71596181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).