3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

C18H30N4 — CID 119049743

IUPAC3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC=CCC1N(Cc2nnc3n2CCCCC3)CCCC1(C)C
InChIInChI=1S/C18H30N4/c1-4-9-15-18(2,3)11-8-12-21(15)14-17-20-19-16-10-6-5-7-13-22(16)17/h4,15H,1,5-14H2,2-3H3
InChIKeyHDGWWWZICUVYSO-UHFFFAOYSA-N
MW302.47 g/mol
LogP3.57
Rot. Bonds4

About 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine

3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (PubChem CID 119049743) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.

Molecular Properties

Compound Name3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
PubChem CID119049743
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
SMILESC=CCC1N(Cc2nnc3n2CCCCC3)CCCC1(C)C
InChIInChI=1S/C18H30N4/c1-4-9-15-18(2,3)11-8-12-21(15)14-17-20-19-16-10-6-5-7-13-22(16)17/h4,15H,1,5-14H2,2-3H3
InChIKeyHDGWWWZICUVYSO-UHFFFAOYSA-N
XLogP3.57
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine with MolForge

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Related Compounds

3-[[(2R)-2-(2-methylpropyl)azepan-1-yl]methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 100620701
3-(2,2-dimethylpropyl)-5,6,7,8,9,10-hexahydro-[1,2,4]triazolo[4,3-a]azocine
CID 146137274
2,2-dimethyl-4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)thiomorpholine
CID 100641638
3-(chloromethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine
CID 66489687
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,4-diazaspiro[5.5]undecane
CID 107078368
1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 107078225
2-methyl-1-prop-2-enyl-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine
CID 110982299
1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propan-2-amine
CID 43356761
3-[(2-methyl-4,5,6,7-tetrahydrobenzimidazol-1-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078737
N-[[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)piperidin-2-yl]methyl]propan-1-amine
CID 107078749
3-[(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine
CID 107078385
2-[1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)pyrrolidin-2-yl]cyclopentan-1-ol
CID 107078814

Frequently Asked Questions

What is the IUPAC name of 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The IUPAC name of 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine (CID 119049743) is 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine.
What is the SMILES notation for 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The canonical SMILES for 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is C=CCC1N(Cc2nnc3n2CCCCC3)CCCC1(C)C.
What is the InChIKey of 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
The InChIKey is HDGWWWZICUVYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4/c1-4-9-15-18(2,3)11-8-12-21(15)14-17-20-19-16-10-6-5-7-13-22(16)17/h4,15H,1,5-14H2,2-3H3.
What are the key properties of 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine?
3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine has a molecular weight of 302.47 g/mol, XLogP of 3.57, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,3-dimethyl-2-prop-2-enylpiperidin-1-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine is sourced from PubChem (CID 119049743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).