[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone

C21H22ClNO — CID 141315129

IUPAC[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone
SMILESCC1(C)CC1C(=O)N1CCc2ccccc2C1c1cccc(Cl)c1
InChIInChI=1S/C21H22ClNO/c1-21(2)13-18(21)20(24)23-11-10-14-6-3-4-9-17(14)19(23)15-7-5-8-16(22)12-15/h3-9,12,18-19H,10-11,13H2,1-2H3
InChIKeyIMRFDSGSYWJDAL-UHFFFAOYSA-N
MW339.87 g/mol
LogP4.86
Rot. Bonds2

About [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone

[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone (PubChem CID 141315129) has the molecular formula C21H22ClNO and a molecular weight of 339.87 g/mol. Its IUPAC name is [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone.

Molecular Properties

Compound Name[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone
PubChem CID141315129
Molecular FormulaC21H22ClNO
Molecular Weight339.87 g/mol
Exact Mass339.14
IUPAC Name[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone
SMILESCC1(C)CC1C(=O)N1CCc2ccccc2C1c1cccc(Cl)c1
InChIInChI=1S/C21H22ClNO/c1-21(2)13-18(21)20(24)23-11-10-14-6-3-4-9-17(14)19(23)15-7-5-8-16(22)12-15/h3-9,12,18-19H,10-11,13H2,1-2H3
InChIKeyIMRFDSGSYWJDAL-UHFFFAOYSA-N
XLogP4.86
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.87
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

[(1R)-2,2-dimethylcyclopropyl]-[(1R)-1-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 99778042
1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxylic acid
CID 21266277
1-[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(5-fluoro-1H-indol-3-yl)ethanone
CID 141315133
(3-chlorophenyl)-[1-(2-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 46095487
(E)-1-[(1S)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]but-2-en-1-one
CID 92757887
1-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 92758297
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 46095381
N,N-dimethyl-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121225936
methyl (1S)-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 67079072
[1-(4-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4-difluorophenyl)methanone
CID 46095608
[1-(3-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46095359
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(2-methyl-2-propan-2-ylcyclopropyl)methanone
CID 166221641

Frequently Asked Questions

What is the IUPAC name of [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone?
The IUPAC name of [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone (CID 141315129) is [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone.
What is the SMILES notation for [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone?
The canonical SMILES for [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone is CC1(C)CC1C(=O)N1CCc2ccccc2C1c1cccc(Cl)c1.
What is the InChIKey of [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone?
The InChIKey is IMRFDSGSYWJDAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClNO/c1-21(2)13-18(21)20(24)23-11-10-14-6-3-4-9-17(14)19(23)15-7-5-8-16(22)12-15/h3-9,12,18-19H,10-11,13H2,1-2H3.
What are the key properties of [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone?
[1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone has a molecular weight of 339.87 g/mol, XLogP of 4.86, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3-chlorophenyl)-3,4-dihydro-1H-isoquinolin-2-yl]-(2,2-dimethylcyclopropyl)methanone is sourced from PubChem (CID 141315129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).