1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride

C27H33ClN2O7 — CID 69459631

IUPAC1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride
SMILESCCC1(C)OC(=O)N(C)C1=O.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIInChI=1S/C20H21NO4.C7H11NO3.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-4-7(2)5(9)8(3)6(10)11-7;/h5-8,10-12H,9H2,1-4H3;4H2,1-3H3;1H
InChIKeySVVXNRBRGRVYRG-UHFFFAOYSA-N
MW533.02 g/mol
LogP5.05
Rot. Bonds7

About 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride

1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride (PubChem CID 69459631) has the molecular formula C27H33ClN2O7 and a molecular weight of 533.02 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride
PubChem CID69459631
Molecular FormulaC27H33ClN2O7
Molecular Weight533.02 g/mol
Exact Mass532.20
IUPAC Name1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride
SMILESCCC1(C)OC(=O)N(C)C1=O.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl
InChIInChI=1S/C20H21NO4.C7H11NO3.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-4-7(2)5(9)8(3)6(10)11-7;/h5-8,10-12H,9H2,1-4H3;4H2,1-3H3;1H
InChIKeySVVXNRBRGRVYRG-UHFFFAOYSA-N
XLogP5.05
TPSA96.42 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.02
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(6,7-dimethoxyisoquinolin-1-yl)methyl]-2-methoxybenzaldehyde
CID 135290952
1-[(3,4-dimethylphenyl)methyl]-6,7-dimethoxyisoquinoline
CID 153397750
1-[[3-(2-fluoroethoxy)-4-methoxyphenyl]methyl]-6,7-dimethoxyisoquinoline;oxalic acid
CID 54576314
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinolin-8-ol
CID 174897371
1-(6,7-dimethoxyisoquinolin-1-yl)-N-methylmethanamine
CID 116995176
6,7-dimethoxy-1-[(3-propan-2-yloxyphenyl)methyl]isoquinoline
CID 150556575
methyl (2S,3S,4S,5R,6S)-3,4,5-triacetyloxy-6-[1-[(3,4-dimethoxyphenyl)methyl]-7-methoxyisoquinolin-6-yl]oxyoxane-2-carboxylate
CID 71315397
5-[(3-methoxy-4-propoxyphenyl)methyl]-[1,3]dioxolo[4,5-g]isoquinoline;phosphoric acid
CID 24837672
2-(6,7-dimethoxyisoquinolin-1-yl)ethanol
CID 116995192
3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
1-[(3,4-dimethoxyphenyl)methyl]-5,6-dimethoxy-7-[4-(4-methylphenyl)phenyl]isoquinoline
CID 123783015
N-benzyl-1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline-3-carboxamide
CID 101255865

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride (CID 69459631) is 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride is CCC1(C)OC(=O)N(C)C1=O.COc1ccc(Cc2nccc3cc(OC)c(OC)cc23)cc1OC.Cl.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride?
The InChIKey is SVVXNRBRGRVYRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO4.C7H11NO3.ClH/c1-22-17-6-5-13(10-18(17)23-2)9-16-15-12-20(25-4)19(24-3)11-14(15)7-8-21-16;1-4-7(2)5(9)8(3)6(10)11-7;/h5-8,10-12H,9H2,1-4H3;4H2,1-3H3;1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride?
1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride has a molecular weight of 533.02 g/mol, XLogP of 5.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)methyl]-6,7-dimethoxyisoquinoline;5-ethyl-3,5-dimethyl-1,3-oxazolidine-2,4-dione;hydrochloride is sourced from PubChem (CID 69459631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).