2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

C28H39ClN2O5 — CID 19804151

IUPAC2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1ccc(CCN2CCCCC(CN3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC.Cl
InChIInChI=1S/C28H38N2O5.ClH/c1-32-24-9-8-20(15-25(24)33-2)10-13-29-12-6-5-7-21(18-29)19-30-14-11-22-16-26(34-3)27(35-4)17-23(22)28(30)31;/h8-9,15-17,21H,5-7,10-14,18-19H2,1-4H3;1H
InChIKeyMGBIBZIIPNCDOZ-UHFFFAOYSA-N
MW519.08 g/mol
LogP4.49
Rot. Bonds9

About 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride

2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (PubChem CID 19804151) has the molecular formula C28H39ClN2O5 and a molecular weight of 519.08 g/mol. Its IUPAC name is 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.

Molecular Properties

Compound Name2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
PubChem CID19804151
Molecular FormulaC28H39ClN2O5
Molecular Weight519.08 g/mol
Exact Mass518.25
IUPAC Name2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
SMILESCOc1ccc(CCN2CCCCC(CN3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC.Cl
InChIInChI=1S/C28H38N2O5.ClH/c1-32-24-9-8-20(15-25(24)33-2)10-13-29-12-6-5-7-21(18-29)19-30-14-11-22-16-26(34-3)27(35-4)17-23(22)28(30)31;/h8-9,15-17,21H,5-7,10-14,18-19H2,1-4H3;1H
InChIKeyMGBIBZIIPNCDOZ-UHFFFAOYSA-N
XLogP4.49
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.08
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[1-[3-(1,3-benzodioxol-5-yl)propyl]piperidin-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 19803695
2-[[1-[2-(3,4-dichlorophenyl)ethyl]piperidin-3-yl]methyl]-5,6-dimethoxy-3H-isoindol-1-one
CID 19804189
3-[[1-[2-(4-fluorophenyl)ethyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 161233942
3-[[1-[3-(3,4-dimethoxyphenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-4,5-dihydro-1H-1,3-benzodiazepin-2-one
CID 19804113
6,7-dimethoxy-2-[[1-(4-naphthalen-1-yloxybutyl)piperidin-3-yl]methyl]-3,4-dihydroisoquinolin-1-one;hydrochloride
CID 139722056
7,8-dimethoxy-3-[[1-[2-(4-nitrophenyl)ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918240
7,8-dimethoxy-3-[[1-(2-thiophen-3-ylethyl)piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 67918566
6,7-dimethoxy-2-[[1-[3-(6-methoxynaphthalen-1-yl)oxypropyl]azocan-3-yl]methyl]-3,4-dihydroisoquinolin-1-one
CID 139721998
6-[[1-[2-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]methyl]-7,8-dihydro-[1,3]dioxolo[4,5-g]isoquinolin-5-one;hydrochloride
CID 19803653
3-[[1-[3-(4-bromophenyl)propyl]piperidin-3-yl]methyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one;hydrochloride
CID 19803929
7,8-dimethoxy-3-[[1-[2-[3-(trifluoromethyl)phenyl]ethyl]piperidin-3-yl]methyl]-2,5-dihydro-1H-3-benzazepin-4-one
CID 19803616
2-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]ethyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one
CID 158778452

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The IUPAC name of 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride (CID 19804151) is 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride.
What is the SMILES notation for 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The canonical SMILES for 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is COc1ccc(CCN2CCCCC(CN3CCc4cc(OC)c(OC)cc4C3=O)C2)cc1OC.Cl.
What is the InChIKey of 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
The InChIKey is MGBIBZIIPNCDOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5.ClH/c1-32-24-9-8-20(15-25(24)33-2)10-13-29-12-6-5-7-21(18-29)19-30-14-11-22-16-26(34-3)27(35-4)17-23(22)28(30)31;/h8-9,15-17,21H,5-7,10-14,18-19H2,1-4H3;1H.
What are the key properties of 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride?
2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride has a molecular weight of 519.08 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(3,4-dimethoxyphenyl)ethyl]azepan-3-yl]methyl]-6,7-dimethoxy-3,4-dihydroisoquinolin-1-one;hydrochloride is sourced from PubChem (CID 19804151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).