1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one

C20H32N6O — CID 45182627

IUPAC1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cn(C3CCN(CC4CC=CCC4)CC3)nn2)CCN1
InChIInChI=1S/C20H32N6O/c27-20-8-12-25(13-9-21-20)15-18-16-26(23-22-18)19-6-10-24(11-7-19)14-17-4-2-1-3-5-17/h1-2,16-17,19H,3-15H2,(H,21,27)
InChIKeyDWVFKIWVTSJADQ-UHFFFAOYSA-N
MW372.52 g/mol
LogP1.59
Rot. Bonds5

About 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one

1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one (PubChem CID 45182627) has the molecular formula C20H32N6O and a molecular weight of 372.52 g/mol. Its IUPAC name is 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one.

Molecular Properties

Compound Name1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one
PubChem CID45182627
Molecular FormulaC20H32N6O
Molecular Weight372.52 g/mol
Exact Mass372.26
IUPAC Name1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one
SMILESO=C1CCN(Cc2cn(C3CCN(CC4CC=CCC4)CC3)nn2)CCN1
InChIInChI=1S/C20H32N6O/c27-20-8-12-25(13-9-21-20)15-18-16-26(23-22-18)19-6-10-24(11-7-19)14-17-4-2-1-3-5-17/h1-2,16-17,19H,3-15H2,(H,21,27)
InChIKeyDWVFKIWVTSJADQ-UHFFFAOYSA-N
XLogP1.59
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.52
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one with MolForge

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Related Compounds

4-[[1-[[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]methyl]triazol-4-yl]methyl]piperazin-2-one
CID 45246542
4-[[1-[1-[(4,5-dimethylfuran-2-yl)methyl]piperidin-4-yl]triazol-4-yl]methyl]piperazin-2-one;bis(2,2,2-trifluoroacetic acid)
CID 154885995
1-(cyclohex-3-en-1-ylmethyl)-1,3-diazinane-2,4-dione
CID 79777588
2-[4-[4-(piperazin-1-ylmethyl)triazol-1-yl]piperidin-1-yl]pyrimidine;bis(2,2,2-trifluoroacetic acid)
CID 154885284
1-(piperidin-3-ylmethyl)-1,4-diazepan-5-one
CID 63004638
4-[[1-[1-(furan-2-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-3,3-dimethylpiperazin-2-one
CID 31125459
4-[[1-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]triazol-4-yl]methyl]piperazin-2-one
CID 139019658
1-[[(1S)-cyclohex-3-en-1-yl]methyl]piperidine-4-carboxamide
CID 678228
1-[[(1R)-cyclohex-3-en-1-yl]methyl]-4-(pyridin-3-ylmethyl)piperazine
CID 796541
1-(1-benzylpiperidin-4-yl)-4-(cyclohex-3-en-1-ylmethyl)piperazine;oxalic acid
CID 17366895
1-[[(1S)-cyclohex-3-en-1-yl]methyl]-4-[(4-methoxyphenyl)methyl]-1,4-diazepan-5-one
CID 26337037
4-[4-(1,4-diazepan-1-ylmethyl)triazol-1-yl]-N-[(2R)-3-methylbutan-2-yl]piperidine-1-carboxamide
CID 30882220

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one?
The IUPAC name of 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one (CID 45182627) is 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one.
What is the SMILES notation for 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one?
The canonical SMILES for 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one is O=C1CCN(Cc2cn(C3CCN(CC4CC=CCC4)CC3)nn2)CCN1.
What is the InChIKey of 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one?
The InChIKey is DWVFKIWVTSJADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N6O/c27-20-8-12-25(13-9-21-20)15-18-16-26(23-22-18)19-6-10-24(11-7-19)14-17-4-2-1-3-5-17/h1-2,16-17,19H,3-15H2,(H,21,27).
What are the key properties of 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one?
1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one has a molecular weight of 372.52 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[1-(cyclohex-3-en-1-ylmethyl)piperidin-4-yl]triazol-4-yl]methyl]-1,4-diazepan-5-one is sourced from PubChem (CID 45182627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).