cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C17H21NO — CID 71930116

IUPACcyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCC1c2ccccc2CCN1C(=O)C1CC=CC1
InChIInChI=1S/C17H21NO/c1-2-16-15-10-6-5-7-13(15)11-12-18(16)17(19)14-8-3-4-9-14/h3-7,10,14,16H,2,8-9,11-12H2,1H3
InChIKeyTYVBUHVHBBKEFO-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.49
Rot. Bonds2

About cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 71930116) has the molecular formula C17H21NO and a molecular weight of 255.36 g/mol. Its IUPAC name is cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Namecyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID71930116
Molecular FormulaC17H21NO
Molecular Weight255.36 g/mol
Exact Mass255.16
IUPAC Namecyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCCC1c2ccccc2CCN1C(=O)C1CC=CC1
InChIInChI=1S/C17H21NO/c1-2-16-15-10-6-5-7-13(15)11-12-18(16)17(19)14-8-3-4-9-14/h3-7,10,14,16H,2,8-9,11-12H2,1H3
InChIKeyTYVBUHVHBBKEFO-UHFFFAOYSA-N
XLogP3.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

methyl 4-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinoline-2-carbonyl]benzoate
CID 97027147
[1-(aminomethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3-ethoxycyclobutyl)methanone
CID 167906369
N-[2-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-methylethanesulfonamide
CID 71977663
(1R)-1-ethyl-N-(2-methoxyethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 96549151
(2,4-dimethyl-1,3-oxazol-5-yl)-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 71984216
[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-[(2R,4S)-2-propyloxan-4-yl]methanone
CID 99822695
3-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]propanoic acid
CID 97317221
(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)-(3-methylimidazo[4,5-b]pyridin-6-yl)methanone
CID 75499937
3-[2-[(1S)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018007
3-[2-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1,3-oxazinan-2-one
CID 97018005
1-[(1R)-1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl]-4-thiophen-2-ylbutan-1-one
CID 97027144

Frequently Asked Questions

What is the IUPAC name of cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 71930116) is cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is CCC1c2ccccc2CCN1C(=O)C1CC=CC1.
What is the InChIKey of cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is TYVBUHVHBBKEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO/c1-2-16-15-10-6-5-7-13(15)11-12-18(16)17(19)14-8-3-4-9-14/h3-7,10,14,16H,2,8-9,11-12H2,1H3.
What are the key properties of cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 255.36 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopent-3-en-1-yl-(1-ethyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 71930116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).