2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

C14H18ClNO3 — CID 13327027

IUPAC2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCCl)CC2
InChIInChI=1S/C14H18ClNO3/c1-18-12-8-10-4-7-16(6-3-5-15)14(17)11(10)9-13(12)19-2/h8-9H,3-7H2,1-2H3
InChIKeyJPCANUANNGKTBN-UHFFFAOYSA-N
MW283.75 g/mol
LogP2.33
Rot. Bonds5

About 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one

2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (PubChem CID 13327027) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
PubChem CID13327027
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
SMILESCOc1cc2c(cc1OC)C(=O)N(CCCCl)CC2
InChIInChI=1S/C14H18ClNO3/c1-18-12-8-10-4-7-16(6-3-5-15)14(17)11(10)9-13(12)19-2/h8-9H,3-7H2,1-2H3
InChIKeyJPCANUANNGKTBN-UHFFFAOYSA-N
XLogP2.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(2-aminoethyl)-7-ethyl-6-methoxy-3,4-dihydroisoquinolin-1-one
CID 82279753
2-[2-(4-hydroxyphenyl)ethyl]-6-methoxy-7-pentoxy-3,4-dihydroisoquinolin-1-one
CID 19363245
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452
2-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3,4-dihydroisoquinolin-1-one
CID 54578263
6,7-dimethoxy-2-[3-[methyl-[3-(1-oxidopyridin-1-ium-3-yl)propyl]amino]propyl]-3,4-dihydroisoquinolin-1-one
CID 19897684
3-[3-[2-(3,4-dimethoxy-N-methylanilino)ethyl-methylamino]propyl]-7,8-dimethoxy-1,2-dihydro-3-benzazepine-4,5-dione
CID 57295679
3-(3-chloropropyl)-7,8-dimethoxy-1,2-dihydro-3-benzazepine
CID 175722951
3-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-5-hydroxyimino-7,8-dimethoxy-1,2-dihydro-3-benzazepin-4-one;hydrochloride
CID 86739859
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
7,8-dimethoxy-3-[3-[methyl(1-naphthalen-1-ylethyl)amino]propyl]-1,2-dihydro-3-benzazepine-4,5-dione
CID 70386140
2-[3-amino-5-(1H-indol-3-yl)-3-methylpentyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 57230882
2-(3-aminopropyl)-6,8-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 94694165

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one (CID 13327027) is 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is COc1cc2c(cc1OC)C(=O)N(CCCCl)CC2.
What is the InChIKey of 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
The InChIKey is JPCANUANNGKTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-18-12-8-10-4-7-16(6-3-5-15)14(17)11(10)9-13(12)19-2/h8-9H,3-7H2,1-2H3.
What are the key properties of 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one?
2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one has a molecular weight of 283.75 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloropropyl)-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 13327027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).