1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

C13H18ClNO4S — CID 10495902

IUPAC1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(CCl)N(S(C)(=O)=O)CC2
InChIInChI=1S/C13H18ClNO4S/c1-18-12-6-9-4-5-15(20(3,16)17)11(8-14)10(9)7-13(12)19-2/h6-7,11H,4-5,8H2,1-3H3
InChIKeyFUPFLHQPWNSUNE-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.80
Rot. Bonds4

About 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline

1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (PubChem CID 10495902) has the molecular formula C13H18ClNO4S and a molecular weight of 319.81 g/mol. Its IUPAC name is 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
PubChem CID10495902
Molecular FormulaC13H18ClNO4S
Molecular Weight319.81 g/mol
Exact Mass319.06
IUPAC Name1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(cc1OC)C(CCl)N(S(C)(=O)=O)CC2
InChIInChI=1S/C13H18ClNO4S/c1-18-12-6-9-4-5-15(20(3,16)17)11(8-14)10(9)7-13(12)19-2/h6-7,11H,4-5,8H2,1-3H3
InChIKeyFUPFLHQPWNSUNE-UHFFFAOYSA-N
XLogP1.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(1S)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetate
CID 7063225
1-ethyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-sulfonamide
CID 45378229
2-ethylsulfonyl-6,7-dimethoxy-1-propan-2-yl-3,4-dihydro-1H-isoquinoline
CID 110289342
2-(benzenesulfonyl)-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 20787863
2-butylsulfonyl-6,7-dimethoxy-1-(2-methylpropyl)-3,4-dihydro-1H-isoquinoline
CID 110357551
3-(6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinolin-1-yl)-6,7-dimethoxy-1H-quinolin-2-one
CID 3227395
2-[3,5-bis(trifluoromethyl)phenyl]sulfonyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline
CID 2797008
2-[(6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 3390089
6,7-dimethoxy-1-propan-2-yl-2-propylsulfonyl-3,4-dihydro-1H-isoquinoline
CID 110289343
(1S)-2-(4-chlorophenyl)sulfonyl-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinoline
CID 6976483
2-[2-(3-chlorophenyl)sulfonyl-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid
CID 45472822
2-[6,7-dimethoxy-2-(2-methoxy-5-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinolin-1-yl]acetonitrile
CID 6735435

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline (CID 10495902) is 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(cc1OC)C(CCl)N(S(C)(=O)=O)CC2.
What is the InChIKey of 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is FUPFLHQPWNSUNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO4S/c1-18-12-6-9-4-5-15(20(3,16)17)11(8-14)10(9)7-13(12)19-2/h6-7,11H,4-5,8H2,1-3H3.
What are the key properties of 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline?
1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 319.81 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-6,7-dimethoxy-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 10495902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).