8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

C19H21NO4 — CID 46918853

IUPAC8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(-c3ccc4c(c3)OCO4)c1OC)CN(C)CC2
InChIInChI=1S/C19H21NO4/c1-20-7-6-12-8-17(21-2)19(22-3)18(14(12)10-20)13-4-5-15-16(9-13)24-11-23-15/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyCXMMHRGWIMKYDX-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.09
Rot. Bonds3

About 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline

8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (PubChem CID 46918853) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
PubChem CID46918853
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline
SMILESCOc1cc2c(c(-c3ccc4c(c3)OCO4)c1OC)CN(C)CC2
InChIInChI=1S/C19H21NO4/c1-20-7-6-12-8-17(21-2)19(22-3)18(14(12)10-20)13-4-5-15-16(9-13)24-11-23-15/h4-5,8-9H,6-7,10-11H2,1-3H3
InChIKeyCXMMHRGWIMKYDX-UHFFFAOYSA-N
XLogP3.09
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene
CID 15765608
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline);hydrate
CID 71586830
4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinoline bromide
CID 51371394
5,6-dimethoxy-12-methyl-17,19-dioxa-12-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-3-one
CID 503963
9-(1,3-benzodioxol-5-yl)-4,6,7-trimethoxy-2-methyl-3H-benzo[f]isoindol-1-one
CID 90317230
3-acetyl-2-(1,3-benzodioxol-5-yl)-8,9-dimethoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-1-carbonitrile
CID 2816195
(2R,3R)-7,8-dimethoxy-3,11-dimethyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaene-2,3-diol
CID 23257561
7,8-dimethoxy-11-methyl-17,19-dioxa-11-azatetracyclo[12.7.0.04,9.016,20]henicosa-1(21),4(9),5,7,14,16(20)-hexaen-2-one;sulfuric acid
CID 25210836
15-methyl-7,9,19,21-tetraoxa-15-azapentacyclo[15.7.0.04,12.06,10.018,22]tetracosa-1(17),4,6(10),11,18(22),23-hexaene
CID 15765609
7-methyl-5-(3,4,5-trimethoxyphenyl)-5,6,8,9-tetrahydro-[1,3]dioxolo[4,5-h][3]benzazepine
CID 134844984
9-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-3H-benzo[f][1]benzofuran-2-one
CID 86123002
5-(6,7-dimethoxy-2,3-dimethylnaphthalen-1-yl)-1,3-benzodioxole
CID 71340713

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The IUPAC name of 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline (CID 46918853) is 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The canonical SMILES for 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is COc1cc2c(c(-c3ccc4c(c3)OCO4)c1OC)CN(C)CC2.
What is the InChIKey of 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
The InChIKey is CXMMHRGWIMKYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-20-7-6-12-8-17(21-2)19(22-3)18(14(12)10-20)13-4-5-15-16(9-13)24-11-23-15/h4-5,8-9H,6-7,10-11H2,1-3H3.
What are the key properties of 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline?
8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline has a molecular weight of 327.38 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yl)-6,7-dimethoxy-2-methyl-3,4-dihydro-1H-isoquinoline is sourced from PubChem (CID 46918853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).