1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide

C17H22BrNO5 — CID 52993880

IUPAC1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
SMILESBr.COc1c2c(cc3c1C(CC(=O)CC(C)=O)N(C)CC3)OCO2
InChIInChI=1S/C17H21NO5.BrH/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14;/h7,13H,4-6,8-9H2,1-3H3;1H
InChIKeyFCRUSSQGAXRVQY-UHFFFAOYSA-N
MW400.27 g/mol
LogP2.47
Rot. Bonds5

About 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide

1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide (PubChem CID 52993880) has the molecular formula C17H22BrNO5 and a molecular weight of 400.27 g/mol. Its IUPAC name is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide.

Molecular Properties

Compound Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
PubChem CID52993880
Molecular FormulaC17H22BrNO5
Molecular Weight400.27 g/mol
Exact Mass399.07
IUPAC Name1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide
SMILESBr.COc1c2c(cc3c1C(CC(=O)CC(C)=O)N(C)CC3)OCO2
InChIInChI=1S/C17H21NO5.BrH/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14;/h7,13H,4-6,8-9H2,1-3H3;1H
InChIKeyFCRUSSQGAXRVQY-UHFFFAOYSA-N
XLogP2.47
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]acetic acid
CID 933623
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-one
CID 3288889
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-phenylpropan-2-one
CID 3483694
1-(4-fluoro-2-methoxyphenyl)-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-one
CID 59565114
1-(1,3-benzodioxol-5-yl)-2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)ethanone
CID 3821454
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-4-pyrazol-1-ylbutan-2-one;hydrochloride
CID 52993557
(NE)-N-[1-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-3-methylbutan-2-ylidene]hydroxylamine
CID 40559067
N-[1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)-3-methylbutan-2-ylidene]hydroxylamine
CID 3751703
3-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-3-methyloxolan-2-one
CID 3788762
1-(4-hydroxy-3-methoxyphenyl)-2-[(5S)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]ethanone
CID 51568046
N-[1,1,1-trifluoro-3-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)propan-2-ylidene]hydroxylamine
CID 3554281
6-hydroxy-5-[2-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)acetyl]-1,3-dimethylpyrimidine-2,4-dione
CID 3567140

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide?
The IUPAC name of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide (CID 52993880) is 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide.
What is the SMILES notation for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide?
The canonical SMILES for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide is Br.COc1c2c(cc3c1C(CC(=O)CC(C)=O)N(C)CC3)OCO2.
What is the InChIKey of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide?
The InChIKey is FCRUSSQGAXRVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5.BrH/c1-10(19)6-12(20)8-13-15-11(4-5-18(13)2)7-14-16(17(15)21-3)23-9-22-14;/h7,13H,4-6,8-9H2,1-3H3;1H.
What are the key properties of 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide?
1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide has a molecular weight of 400.27 g/mol, XLogP of 2.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl)pentane-2,4-dione;hydrobromide is sourced from PubChem (CID 52993880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).