1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone

C26H34N2O4 — CID 60503643

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCC(Oc3ccc(C)c(C)c3)CC1)CC2
InChIInChI=1S/C26H34N2O4/c1-18-5-6-23(13-19(18)2)32-22-8-10-27(11-9-22)17-26(29)28-12-7-20-14-24(30-3)25(31-4)15-21(20)16-28/h5-6,13-15,22H,7-12,16-17H2,1-4H3
InChIKeyNNASVLNXOWXZNN-UHFFFAOYSA-N
MW438.57 g/mol
LogP3.75
Rot. Bonds6

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone (PubChem CID 60503643) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone
PubChem CID60503643
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCC(Oc3ccc(C)c(C)c3)CC1)CC2
InChIInChI=1S/C26H34N2O4/c1-18-5-6-23(13-19(18)2)32-22-8-10-27(11-9-22)17-26(29)28-12-7-20-14-24(30-3)25(31-4)15-21(20)16-28/h5-6,13-15,22H,7-12,16-17H2,1-4H3
InChIKeyNNASVLNXOWXZNN-UHFFFAOYSA-N
XLogP3.75
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
ethyl 4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazine-1-carboxylate
CID 8544646
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone;dihydrochloride
CID 45103852
1-[4-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]piperazin-1-yl]-2-methylpropan-1-one
CID 51226432
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502553
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
2-[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 55410711
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2R)-2-ethyl-7-methoxy-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]ethanone
CID 26350665
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 45104052
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(2,6-dimethylanilino)propan-1-one
CID 109031194
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
1-[2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]-2-oxoethyl]piperidin-2-one
CID 78891391

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone (CID 60503643) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone is COc1cc2c(cc1OC)CN(C(=O)CN1CCC(Oc3ccc(C)c(C)c3)CC1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone?
The InChIKey is NNASVLNXOWXZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N2O4/c1-18-5-6-23(13-19(18)2)32-22-8-10-27(11-9-22)17-26(29)28-12-7-20-14-24(30-3)25(31-4)15-21(20)16-28/h5-6,13-15,22H,7-12,16-17H2,1-4H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone has a molecular weight of 438.57 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(3,4-dimethylphenoxy)piperidin-1-yl]ethanone is sourced from PubChem (CID 60503643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).