1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

C20H21NO5 — CID 110635928

IUPAC1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)OCO3)C(C)C2
InChIInChI=1S/C20H21NO5/c1-12-6-14-8-17(23-2)18(24-3)9-15(14)10-21(12)20(22)13-4-5-16-19(7-13)26-11-25-16/h4-5,7-9,12H,6,10-11H2,1-3H3
InChIKeyJABLQDQEJHAYHU-UHFFFAOYSA-N
MW355.39 g/mol
LogP3.02
Rot. Bonds3

About 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone

1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (PubChem CID 110635928) has the molecular formula C20H21NO5 and a molecular weight of 355.39 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
PubChem CID110635928
Molecular FormulaC20H21NO5
Molecular Weight355.39 g/mol
Exact Mass355.14
IUPAC Name1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILESCOc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)OCO3)C(C)C2
InChIInChI=1S/C20H21NO5/c1-12-6-14-8-17(23-2)18(24-3)9-15(14)10-21(12)20(22)13-4-5-16-19(7-13)26-11-25-16/h4-5,7-9,12H,6,10-11H2,1-3H3
InChIKeyJABLQDQEJHAYHU-UHFFFAOYSA-N
XLogP3.02
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone with MolForge

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Related Compounds

(4-fluorophenyl)-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727582
2-(4-methoxyphenyl)-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)ethanone
CID 110727590
1,3-benzodioxol-5-yl-[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methanone
CID 108543812
(5S)-4-(1,3-benzodioxole-5-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
CID 96574586
1,3-benzodioxol-5-yl-(2,5-dimethylpiperazin-1-yl)methanone
CID 64980042
1,3-benzodioxol-5-yl-[2-(4-methoxyphenyl)-5-methylmorpholin-4-yl]methanone
CID 110369613
[1-(1,3-benzodioxole-5-carbonyl)pyrrolidin-2-yl]-(4-methoxyphenyl)methanone
CID 110394905
cyclopentyl-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)methanone
CID 110727575
3,3-dimethyl-1-(7-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-6-yl)butan-1-one
CID 110727602
methyl N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]carbamate
CID 110821565
1,3-benzodioxol-5-yl-(7-methoxy-3-methyl-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 110662954
[2-(1,3-benzodioxol-5-ylmethyl)piperidin-1-yl]-(3,4-dimethoxyphenyl)methanone
CID 10738732

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone (CID 110635928) is 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is COc1cc2c(cc1OC)CN(C(=O)c1ccc3c(c1)OCO3)C(C)C2.
What is the InChIKey of 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
The InChIKey is JABLQDQEJHAYHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5/c1-12-6-14-8-17(23-2)18(24-3)9-15(14)10-21(12)20(22)13-4-5-16-19(7-13)26-11-25-16/h4-5,7-9,12H,6,10-11H2,1-3H3.
What are the key properties of 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone?
1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone has a molecular weight of 355.39 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-(6,7-dimethoxy-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone is sourced from PubChem (CID 110635928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).