cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone

C21H24N2O — CID 110221173

IUPACcyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCC(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C21H24N2O/c24-21(17-6-2-1-3-7-17)23-12-10-16(11-13-23)20-14-18-8-4-5-9-19(18)15-22-20/h1-2,4-5,8-9,14-17H,3,6-7,10-13H2
InChIKeySKQMEBPEACOBER-UHFFFAOYSA-N
MW320.44 g/mol
LogP4.30
Rot. Bonds2

About cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone

cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone (PubChem CID 110221173) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone.

Molecular Properties

Compound Namecyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
PubChem CID110221173
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Namecyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone
SMILESO=C(C1CC=CCC1)N1CCC(c2cc3ccccc3cn2)CC1
InChIInChI=1S/C21H24N2O/c24-21(17-6-2-1-3-7-17)23-12-10-16(11-13-23)20-14-18-8-4-5-9-19(18)15-22-20/h1-2,4-5,8-9,14-17H,3,6-7,10-13H2
InChIKeySKQMEBPEACOBER-UHFFFAOYSA-N
XLogP4.30
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

cyclohex-3-en-1-yl(1,2,4,5-tetrahydro-3-benzazepin-3-yl)methanone
CID 162626054
[4-(4-anilino-6-pyridin-4-ylpyrimidin-2-yl)piperidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 92575268
(4-aminopiperidin-1-yl)-cyclohex-3-en-1-ylmethanone
CID 43556220
4-isoquinolin-3-ylcycloheptane-1-carboxylic acid
CID 139695403
[(1R)-cyclohex-3-en-1-yl]-[4-[6-[(6-methyl-2-pyridinyl)amino]pyrazin-2-yl]piperidin-1-yl]methanone
CID 124994832
[(1R)-cyclohex-3-en-1-yl]-[4-(pyridin-2-ylsulfanylmethyl)piperidin-1-yl]methanone
CID 97042338
4-isoquinolin-3-ylcyclohexan-1-one
CID 59906403
[4-(3H-benzimidazole-5-carbonyl)piperazin-1-yl]-cyclohex-3-en-1-ylmethanone
CID 47069229
cyclohex-3-en-1-yl-(4-phenylmethoxypiperidin-1-yl)methanone
CID 86913113
[(3S)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-[(1S)-cyclohex-3-en-1-yl]methanone
CID 100719254
N-[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]pyridine-3-carboxamide
CID 47796916
[1-(cyclohex-3-ene-1-carbonyl)piperidin-4-yl]-(2,3-dihydroindol-1-yl)methanone
CID 86847153

Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone?
The IUPAC name of cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone (CID 110221173) is cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone.
What is the SMILES notation for cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone?
The canonical SMILES for cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone is O=C(C1CC=CCC1)N1CCC(c2cc3ccccc3cn2)CC1.
What is the InChIKey of cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone?
The InChIKey is SKQMEBPEACOBER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O/c24-21(17-6-2-1-3-7-17)23-12-10-16(11-13-23)20-14-18-8-4-5-9-19(18)15-22-20/h1-2,4-5,8-9,14-17H,3,6-7,10-13H2.
What are the key properties of cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone?
cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone has a molecular weight of 320.44 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-yl-(4-isoquinolin-3-ylpiperidin-1-yl)methanone is sourced from PubChem (CID 110221173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).