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

C19H30N4O — CID 71790604

IUPACcyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)n(CCN2CCCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C19H30N4O/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
InChIKeyQZLZYSMPDVRSDD-UHFFFAOYSA-N
MW330.48 g/mol
LogP2.39
Rot. Bonds4

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

cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone (PubChem CID 71790604) has the molecular formula C19H30N4O and a molecular weight of 330.48 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.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
PubChem CID71790604
Molecular FormulaC19H30N4O
Molecular Weight330.48 g/mol
Exact Mass330.24
IUPAC Namecyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(C)n(CCN2CCCN(C(=O)C3CC=CCC3)CC2)n1
InChIInChI=1S/C19H30N4O/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
InChIKeyQZLZYSMPDVRSDD-UHFFFAOYSA-N
XLogP2.39
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.48
LogP ≤ 52.39
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

N-({5-[(cis-4-aminocyclohexyl)methyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide dihydrochloride
CID 70736466
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-ethyl-4-piperidinyl)acetamide
CID 72841184
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-propyl-4-piperidinyl)acetamide
CID 72875294
N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(1-isopropyl-4-piperidinyl)acetamide
CID 72887240
N-({5-[(2E)-2-methylbut-2-en-1-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)cyclobutanecarboxamide
CID 72928778
8-Methyl-1-{2-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-1-YL]acetyl}-tetradecahydrocyclopenta[B]1,5-diazacycloundecan-9-one
CID 110199395
[4-[5-[(Dimethylamino)methyl]-1-methylpyrazol-3-yl]piperidin-1-yl]-spiro[2.3]hexan-2-ylmethanone
CID 110259662
6-[4-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidine-1-carbonyl]-2-methylpyridazin-3-one
CID 52906717
Cyclobutyl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]piperazin-1-yl]methanone
CID 52907393
1-[2-[4-[(3,5-Dimethylpyrazol-1-yl)methyl]piperidin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 56724063
cyclohex-3-en-1-yl(4-(2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl)-1,4-diazepan-1-yl)methanone hydrochloride
CID 71790603
(1,5-dimethyl-1H-pyrazol-3-yl){2-[(4-methylpiperidino)methyl]-1-azepanyl}methanone
CID 91919801

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?
The IUPAC name of cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone (CID 71790604) is cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone.
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?
The canonical SMILES for cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone is Cc1cc(C)n(CCN2CCCN(C(=O)C3CC=CCC3)CC2)n1.
What is the InChIKey of cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is QZLZYSMPDVRSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N4O/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.
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?
cyclohex-3-en-1-yl-[4-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 330.48 g/mol, XLogP of 2.39, 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 is sourced from PubChem (CID 71790604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).