7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one

C22H23NO3 — CID 47015854

IUPAC7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
SMILESCc1ccc(OCC(=O)N2CCc3ccccc3C2)c2c1C(C)CC2=O
InChIInChI=1S/C22H23NO3/c1-14-7-8-19(22-18(24)11-15(2)21(14)22)26-13-20(25)23-10-9-16-5-3-4-6-17(16)12-23/h3-8,15H,9-13H2,1-2H3
InChIKeySXKDYWOFDBLEAI-UHFFFAOYSA-N
MW349.43 g/mol
LogP3.65
Rot. Bonds3

About 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one

7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one (PubChem CID 47015854) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
PubChem CID47015854
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one
SMILESCc1ccc(OCC(=O)N2CCc3ccccc3C2)c2c1C(C)CC2=O
InChIInChI=1S/C22H23NO3/c1-14-7-8-19(22-18(24)11-15(2)21(14)22)26-13-20(25)23-10-9-16-5-3-4-6-17(16)12-23/h3-8,15H,9-13H2,1-2H3
InChIKeySXKDYWOFDBLEAI-UHFFFAOYSA-N
XLogP3.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one with MolForge

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Related Compounds

(3R)-3,4-dimethyl-7-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethoxy]-2,3-dihydroinden-1-one
CID 31781453
methyl 2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]benzoate
CID 7894206
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8538733
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methanehydrazonoylnaphthalen-1-yl)oxyethanone
CID 67483789
1-[3-(3,4-dihydro-1H-isoquinolin-2-yl)azetidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 121153344
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]ethanone
CID 26532467
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxyethanone
CID 16769566
N'-[2-[(1,7-dimethyl-3-oxo-1,2-dihydroinden-4-yl)oxy]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
CID 42944086
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-hydroxypropan-2-yl)phenoxy]ethanone
CID 110006176
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] 4-methylbenzoate
CID 2506553
2-(3-tert-butylphenoxy)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 112977567
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-hydroxypropan-1-one
CID 82112750

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
The IUPAC name of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one (CID 47015854) is 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one is Cc1ccc(OCC(=O)N2CCc3ccccc3C2)c2c1C(C)CC2=O.
What is the InChIKey of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
The InChIKey is SXKDYWOFDBLEAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-7-8-19(22-18(24)11-15(2)21(14)22)26-13-20(25)23-10-9-16-5-3-4-6-17(16)12-23/h3-8,15H,9-13H2,1-2H3.
What are the key properties of 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one?
7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one has a molecular weight of 349.43 g/mol, XLogP of 3.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethoxy]-3,4-dimethyl-2,3-dihydroinden-1-one is sourced from PubChem (CID 47015854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).