1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride

C25H35Cl2N3O3 — CID 45104052

IUPAC1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCN(CCc3ccccc3)CC1)CC2.Cl.Cl
InChIInChI=1S/C25H33N3O3.2ClH/c1-30-23-16-21-9-11-28(18-22(21)17-24(23)31-2)25(29)19-27-14-12-26(13-15-27)10-8-20-6-4-3-5-7-20;;/h3-7,16-17H,8-15,18-19H2,1-2H3;2*1H
InChIKeyIKYVSKGJCNTURN-UHFFFAOYSA-N
MW496.48 g/mol
LogP3.29
Rot. Bonds7

About 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride (PubChem CID 45104052) has the molecular formula C25H35Cl2N3O3 and a molecular weight of 496.48 g/mol. Its IUPAC name is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride.

Molecular Properties

Compound Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
PubChem CID45104052
Molecular FormulaC25H35Cl2N3O3
Molecular Weight496.48 g/mol
Exact Mass495.21
IUPAC Name1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride
SMILESCOc1cc2c(cc1OC)CN(C(=O)CN1CCN(CCc3ccccc3)CC1)CC2.Cl.Cl
InChIInChI=1S/C25H33N3O3.2ClH/c1-30-23-16-21-9-11-28(18-22(21)17-24(23)31-2)25(29)19-27-14-12-26(13-15-27)10-8-20-6-4-3-5-7-20;;/h3-7,16-17H,8-15,18-19H2,1-2H3;2*1H
InChIKeyIKYVSKGJCNTURN-UHFFFAOYSA-N
XLogP3.29
TPSA45.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.48
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 30986236
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
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-[(3-fluorophenyl)methyl]piperidin-1-yl]ethanone
CID 60502553
N-[3-(4-benzylpiperazin-1-yl)propyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 52656160
5-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-3-(2-phenylethyl)imidazolidine-2,4-dione
CID 75356598
2-(4-aminopiperidin-1-yl)-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 119907485
2-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 46575150
2-[2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]isoindole-1,3-dione
CID 18776691
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-1-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 8786562
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-methoxyphenyl)propan-1-one
CID 38446915

Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride?
The IUPAC name of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride (CID 45104052) is 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride.
What is the SMILES notation for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride?
The canonical SMILES for 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride is COc1cc2c(cc1OC)CN(C(=O)CN1CCN(CCc3ccccc3)CC1)CC2.Cl.Cl.
What is the InChIKey of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride?
The InChIKey is IKYVSKGJCNTURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3.2ClH/c1-30-23-16-21-9-11-28(18-22(21)17-24(23)31-2)25(29)19-27-14-12-26(13-15-27)10-8-20-6-4-3-5-7-20;;/h3-7,16-17H,8-15,18-19H2,1-2H3;2*1H.
What are the key properties of 1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride?
1-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride has a molecular weight of 496.48 g/mol, XLogP of 3.29, 7 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-(2-phenylethyl)piperazin-1-yl]ethanone;dihydrochloride is sourced from PubChem (CID 45104052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).