bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate

C32H32N2O10 — CID 3083944

IUPACbis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
SMILESCOc1c2c(cc3c1C(OC(=O)c1ccccc1C(=O)OC1c4c(cc5c(c4OC)OCO5)CCN1C)N(C)CC3)OCO2
InChIInChI=1S/C32H32N2O10/c1-33-11-9-17-13-21-25(41-15-39-21)27(37-3)23(17)29(33)43-31(35)19-7-5-6-8-20(19)32(36)44-30-24-18(10-12-34(30)2)14-22-26(28(24)38-4)42-16-40-22/h5-8,13-14,29-30H,9-12,15-16H2,1-4H3
InChIKeySJKLWRFXHOTGOR-UHFFFAOYSA-N
MW604.61 g/mol
LogP3.85
Rot. Bonds6

About bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate

bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate (PubChem CID 3083944) has the molecular formula C32H32N2O10 and a molecular weight of 604.61 g/mol. Its IUPAC name is bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate.

Molecular Properties

Compound Namebis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
PubChem CID3083944
Molecular FormulaC32H32N2O10
Molecular Weight604.61 g/mol
Exact Mass604.21
IUPAC Namebis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate
SMILESCOc1c2c(cc3c1C(OC(=O)c1ccccc1C(=O)OC1c4c(cc5c(c4OC)OCO5)CCN1C)N(C)CC3)OCO2
InChIInChI=1S/C32H32N2O10/c1-33-11-9-17-13-21-25(41-15-39-21)27(37-3)23(17)29(33)43-31(35)19-7-5-6-8-20(19)32(36)44-30-24-18(10-12-34(30)2)14-22-26(28(24)38-4)42-16-40-22/h5-8,13-14,29-30H,9-12,15-16H2,1-4H3
InChIKeySJKLWRFXHOTGOR-UHFFFAOYSA-N
XLogP3.85
TPSA114.46 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.61
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate?
The IUPAC name of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate (CID 3083944) is bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate.
What is the SMILES notation for bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate?
The canonical SMILES for bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate is COc1c2c(cc3c1C(OC(=O)c1ccccc1C(=O)OC1c4c(cc5c(c4OC)OCO5)CCN1C)N(C)CC3)OCO2.
What is the InChIKey of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate?
The InChIKey is SJKLWRFXHOTGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O10/c1-33-11-9-17-13-21-25(41-15-39-21)27(37-3)23(17)29(33)43-31(35)19-7-5-6-8-20(19)32(36)44-30-24-18(10-12-34(30)2)14-22-26(28(24)38-4)42-16-40-22/h5-8,13-14,29-30H,9-12,15-16H2,1-4H3.
What are the key properties of bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate?
bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate has a molecular weight of 604.61 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl) benzene-1,2-dicarboxylate is sourced from PubChem (CID 3083944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).