diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate

C20H29NO7 — CID 101106389

IUPACdiethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NCCc2cc(OC)c(OC)c(OC(C)C)c21
InChIInChI=1S/C20H29NO7/c1-7-26-18(22)20(19(23)27-8-2)15-13(9-10-21-20)11-14(24-5)16(25-6)17(15)28-12(3)4/h11-12,21H,7-10H2,1-6H3
InChIKeyVIJHDYWDTHETPT-UHFFFAOYSA-N
MW395.45 g/mol
LogP1.96
Rot. Bonds8

About diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate

diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate (PubChem CID 101106389) has the molecular formula C20H29NO7 and a molecular weight of 395.45 g/mol. Its IUPAC name is diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate
PubChem CID101106389
Molecular FormulaC20H29NO7
Molecular Weight395.45 g/mol
Exact Mass395.19
IUPAC Namediethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)NCCc2cc(OC)c(OC)c(OC(C)C)c21
InChIInChI=1S/C20H29NO7/c1-7-26-18(22)20(19(23)27-8-2)15-13(9-10-21-20)11-14(24-5)16(25-6)17(15)28-12(3)4/h11-12,21H,7-10H2,1-6H3
InChIKeyVIJHDYWDTHETPT-UHFFFAOYSA-N
XLogP1.96
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.45
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate?
The IUPAC name of diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate (CID 101106389) is diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate.
What is the SMILES notation for diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate?
The canonical SMILES for diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)NCCc2cc(OC)c(OC)c(OC(C)C)c21.
What is the InChIKey of diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate?
The InChIKey is VIJHDYWDTHETPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO7/c1-7-26-18(22)20(19(23)27-8-2)15-13(9-10-21-20)11-14(24-5)16(25-6)17(15)28-12(3)4/h11-12,21H,7-10H2,1-6H3.
What are the key properties of diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate?
diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate has a molecular weight of 395.45 g/mol, XLogP of 1.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 6,7-dimethoxy-8-propan-2-yloxy-3,4-dihydro-2H-isoquinoline-1,1-dicarboxylate is sourced from PubChem (CID 101106389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).