cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride

C19H31ClN4O — CID 71790603

IUPACcyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(C(=O)C3CC=CCC3)CC2)n1.Cl
InChIInChI=1S/C19H30N4O.ClH/c1-16-15-17(2)23(20-16)14-12-21-9-6-10-22(13-11-21)19(24)18-7-4-3-5-8-18;/h3-4,15,18H,5-14H2,1-2H3;1H
InChIKeyRZQDXMHFYMENOS-UHFFFAOYSA-N
MW366.94 g/mol
LogP2.81
Rot. Bonds4

About cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride

cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride (PubChem CID 71790603) has the molecular formula C19H31ClN4O and a molecular weight of 366.94 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
PubChem CID71790603
Molecular FormulaC19H31ClN4O
Molecular Weight366.94 g/mol
Exact Mass366.22
IUPAC Namecyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
SMILESCc1cc(C)n(CCN2CCCN(C(=O)C3CC=CCC3)CC2)n1.Cl
InChIInChI=1S/C19H30N4O.ClH/c1-16-15-17(2)23(20-16)14-12-21-9-6-10-22(13-11-21)19(24)18-7-4-3-5-8-18;/h3-4,15,18H,5-14H2,1-2H3;1H
InChIKeyRZQDXMHFYMENOS-UHFFFAOYSA-N
XLogP2.81
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.94
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 71790579
(4-tert-butylphenyl)-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride
CID 71790581
(1S)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]cyclohex-3-ene-1-carboxamide
CID 94182966
1-[2-[4-(cyclopentanecarbonyl)piperazin-1-yl]ethyl]-3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2-methylguanidine
CID 111837575
[(1R)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 95615890
[(1S)-cyclohex-3-en-1-yl]-[4-[[(2S)-1-methylpiperidin-2-yl]methyl]piperazin-1-yl]methanone
CID 100845119
cyclohex-3-en-1-yl-[4-[2-(2-ethylimidazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 90561708
[(1R)-cyclohex-3-en-1-yl]-[4-[(1-ethylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 95325754
cyclopent-3-en-1-yl-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]methanone
CID 64766485
1-[(3S)-3-(azepane-1-carbonyl)pyrrolidin-1-yl]-2-(3,5-dimethylpyrazol-1-yl)ethanone
CID 92633517
[(1R)-cyclohex-3-en-1-yl]-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 51970274
4-[[4-(cyclohex-3-ene-1-carbonyl)-1,4-diazepan-1-yl]methyl]benzonitrile
CID 51331633

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The IUPAC name of cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride (CID 71790603) is cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride.
What is the SMILES notation for cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The canonical SMILES for cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride is Cc1cc(C)n(CCN2CCCN(C(=O)C3CC=CCC3)CC2)n1.Cl.
What is the InChIKey of cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
The InChIKey is RZQDXMHFYMENOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O.ClH/c1-16-15-17(2)23(20-16)14-12-21-9-6-10-22(13-11-21)19(24)18-7-4-3-5-8-18;/h3-4,15,18H,5-14H2,1-2H3;1H.
What are the key properties of cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride?
cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride has a molecular weight of 366.94 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone;hydrochloride is sourced from PubChem (CID 71790603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).