N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide

C23H28N2O4 — CID 113123798

IUPACN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN(C(C)=O)c1cccc(C)c1)CC2
InChIInChI=1S/C23H28N2O4/c1-16-6-5-7-20(12-16)25(17(2)26)11-9-23(27)24-10-8-18-13-21(28-3)22(29-4)14-19(18)15-24/h5-7,12-14H,8-11,15H2,1-4H3
InChIKeyZTWNGFSLPSVOBS-UHFFFAOYSA-N
MW396.49 g/mol
LogP3.34
Rot. Bonds6

About N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide

N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide (PubChem CID 113123798) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
PubChem CID113123798
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCN(C(C)=O)c1cccc(C)c1)CC2
InChIInChI=1S/C23H28N2O4/c1-16-6-5-7-20(12-16)25(17(2)26)11-9-23(27)24-10-8-18-13-21(28-3)22(29-4)14-19(18)15-24/h5-7,12-14H,8-11,15H2,1-4H3
InChIKeyZTWNGFSLPSVOBS-UHFFFAOYSA-N
XLogP3.34
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(3,5-dimethylphenyl)acetamide
CID 113168503
N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3,4-dimethylphenyl)acetamide
CID 113124503
N-cyclopropyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113115388
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-methyl-N-phenylbenzenesulfonamide
CID 24609017
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786
N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113116381
N-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-N-(2-methylphenyl)acetamide
CID 113167332
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methylphenyl)prop-2-en-1-one
CID 74515015
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methoxypropyl)acetamide
CID 113117132
N-(3-methoxyphenyl)-N-[3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113128930

Frequently Asked Questions

What is the IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide?
The IUPAC name of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide (CID 113123798) is N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide is COc1cc2c(cc1OC)CN(C(=O)CCN(C(C)=O)c1cccc(C)c1)CC2.
What is the InChIKey of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide?
The InChIKey is ZTWNGFSLPSVOBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-6-5-7-20(12-16)25(17(2)26)11-9-23(27)24-10-8-18-13-21(28-3)22(29-4)14-19(18)15-24/h5-7,12-14H,8-11,15H2,1-4H3.
What are the key properties of N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide?
N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide has a molecular weight of 396.49 g/mol, XLogP of 3.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 113123798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).