1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one

C19H28N2O3 — CID 57445005

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCC1CCCNC1)CC2
InChIInChI=1S/C19H28N2O3/c1-23-17-10-15-7-9-21(13-16(15)11-18(17)24-2)19(22)6-5-14-4-3-8-20-12-14/h10-11,14,20H,3-9,12-13H2,1-2H3
InChIKeyBQJUGBIYBYCYLI-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.37
Rot. Bonds5

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one (PubChem CID 57445005) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
PubChem CID57445005
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one
SMILESCOc1cc2c(cc1OC)CN(C(=O)CCC1CCCNC1)CC2
InChIInChI=1S/C19H28N2O3/c1-23-17-10-15-7-9-21(13-16(15)11-18(17)24-2)19(22)6-5-14-4-3-8-20-12-14/h10-11,14,20H,3-9,12-13H2,1-2H3
InChIKeyBQJUGBIYBYCYLI-UHFFFAOYSA-N
XLogP2.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-piperidin-4-ylethanone;hydrochloride
CID 119679792
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)pentane-1,4-dione
CID 60639059
3-amino-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 11625057
N-cyclopentyl-N-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]acetamide
CID 113116381
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)-3-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)propan-1-one
CID 118720491
N-[4-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-4-oxobutyl]morpholine-2-carboxamide
CID 119779928
(5S)-5-[3-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-oxopropyl]-3-phenylimidazolidine-2,4-dione
CID 110206010
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
2-[(3R,4S)-3-[[5-(cyclohexylmethyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 26743258
1-(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)-4-hydroxybutan-1-one
CID 68529668
2-(1-adamantyl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4885756

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one (CID 57445005) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one is COc1cc2c(cc1OC)CN(C(=O)CCC1CCCNC1)CC2.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one?
The InChIKey is BQJUGBIYBYCYLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-23-17-10-15-7-9-21(13-16(15)11-18(17)24-2)19(22)6-5-14-4-3-8-20-12-14/h10-11,14,20H,3-9,12-13H2,1-2H3.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one has a molecular weight of 332.44 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-piperidin-3-ylpropan-1-one is sourced from PubChem (CID 57445005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).