[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone

C20H34N4O — CID 95047345

IUPAC[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
SMILESCCCCc1cn(C[C@H]2CCCN(C(=O)C3CCCCCC3)C2)nn1
InChIInChI=1S/C20H34N4O/c1-2-3-12-19-16-24(22-21-19)15-17-9-8-13-23(14-17)20(25)18-10-6-4-5-7-11-18/h16-18H,2-15H2,1H3/t17-/m0/s1
InChIKeyGTOQQPVTJYMNBK-KRWDZBQOSA-N
MW346.52 g/mol
LogP3.83
Rot. Bonds6

About [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone

[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone (PubChem CID 95047345) has the molecular formula C20H34N4O and a molecular weight of 346.52 g/mol. Its IUPAC name is [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone.

Molecular Properties

Compound Name[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
PubChem CID95047345
Molecular FormulaC20H34N4O
Molecular Weight346.52 g/mol
Exact Mass346.27
IUPAC Name[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone
SMILESCCCCc1cn(C[C@H]2CCCN(C(=O)C3CCCCCC3)C2)nn1
InChIInChI=1S/C20H34N4O/c1-2-3-12-19-16-24(22-21-19)15-17-9-8-13-23(14-17)20(25)18-10-6-4-5-7-11-18/h16-18H,2-15H2,1H3/t17-/m0/s1
InChIKeyGTOQQPVTJYMNBK-KRWDZBQOSA-N
XLogP3.83
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.52
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-[[1-(cycloheptanecarbonyl)piperidin-4-yl]methyl]triazol-4-yl]propanoic acid
CID 46987392
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]ethanone
CID 129495083
cycloheptyl-[4-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986620
2-[1-[(1-butylpiperidin-3-yl)methyl]triazol-4-yl]ethanol
CID 46991908
(2-ethylpyrimidin-5-yl)-[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 46986027
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-(5-propylpyrazolidin-3-yl)methanone
CID 75257075
[3-[(4-propyltriazol-1-yl)methyl]piperidin-1-yl]-([1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methanone
CID 46995945
tert-butyl 3-[[4-(hydroxymethyl)triazol-1-yl]methyl]piperidine-1-carboxylate
CID 121208608
[3-[(4-cyclopropyltriazol-1-yl)methyl]azepan-1-yl]-[(1S)-2,2-difluorocyclopropyl]methanone
CID 146153493
1-[(3R)-3-[[4-(aminomethyl)triazol-1-yl]methyl]piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 31107020
[3-[[4-(2-methylpropyl)triazol-1-yl]methyl]piperidin-1-yl]-pyrimidin-5-ylmethanone
CID 46995345
(3S)-N-ethyl-3-[[4-(thiomorpholin-4-ylmethyl)triazol-1-yl]methyl]piperidine-1-carboxamide
CID 31224969

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone?
The IUPAC name of [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone (CID 95047345) is [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone.
What is the SMILES notation for [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone?
The canonical SMILES for [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone is CCCCc1cn(C[C@H]2CCCN(C(=O)C3CCCCCC3)C2)nn1.
What is the InChIKey of [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone?
The InChIKey is GTOQQPVTJYMNBK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H34N4O/c1-2-3-12-19-16-24(22-21-19)15-17-9-8-13-23(14-17)20(25)18-10-6-4-5-7-11-18/h16-18H,2-15H2,1H3/t17-/m0/s1.
What are the key properties of [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone?
[(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone has a molecular weight of 346.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-butyltriazol-1-yl)methyl]piperidin-1-yl]-cycloheptylmethanone is sourced from PubChem (CID 95047345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).