3-[[(2S)-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 124844961

IUPAC3-[[(2S)-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=CC[C@@H]1N(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/t15-/m0/s1
InChIKeyHDGWWWZICUVYSO-HNNXBMFYSA-N
MW302.47 g/mol
LogP3.57
Rot. Bonds4

About 3-[[(2S)-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-[[(2S)-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 124844961) has the molecular formula C18H30N4 and a molecular weight of 302.47 g/mol. Its IUPAC name is 3-[[(2S)-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-[[(2S)-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 CID124844961
Molecular FormulaC18H30N4
Molecular Weight302.47 g/mol
Exact Mass302.25
IUPAC Name3-[[(2S)-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=CC[C@@H]1N(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/t15-/m0/s1
InChIKeyHDGWWWZICUVYSO-HNNXBMFYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-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-[[(2S)-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 124844961) is 3-[[(2S)-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-[[(2S)-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-[[(2S)-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=CC[C@@H]1N(Cc2nnc3n2CCCCC3)CCCC1(C)C.
What is the InChIKey of 3-[[(2S)-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-HNNXBMFYSA-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/t15-/m0/s1.
What are the key properties of 3-[[(2S)-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-[[(2S)-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-[[(2S)-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 124844961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).