diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

C20H25NO7 — CID 135019097

IUPACdiethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]21
InChIInChI=1S/C20H25NO7/c1-5-27-18(23)20(19(24)28-6-2)11-16(22)21-8-7-12-9-14(25-3)15(26-4)10-13(12)17(20)21/h9-10,17H,5-8,11H2,1-4H3/t17-/m0/s1
InChIKeyANRCNWMOCJTABK-KRWDZBQOSA-N
MW391.42 g/mol
LogP1.65
Rot. Bonds6

About diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate

diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (PubChem CID 135019097) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
PubChem CID135019097
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Namediethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]21
InChIInChI=1S/C20H25NO7/c1-5-27-18(23)20(19(24)28-6-2)11-16(22)21-8-7-12-9-14(25-3)15(26-4)10-13(12)17(20)21/h9-10,17H,5-8,11H2,1-4H3/t17-/m0/s1
InChIKeyANRCNWMOCJTABK-KRWDZBQOSA-N
XLogP1.65
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The IUPAC name of diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate (CID 135019097) is diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate.
What is the SMILES notation for diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The canonical SMILES for diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CC(=O)N2CCc3cc(OC)c(OC)cc3[C@H]21.
What is the InChIKey of diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
The InChIKey is ANRCNWMOCJTABK-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H25NO7/c1-5-27-18(23)20(19(24)28-6-2)11-16(22)21-8-7-12-9-14(25-3)15(26-4)10-13(12)17(20)21/h9-10,17H,5-8,11H2,1-4H3/t17-/m0/s1.
What are the key properties of diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate?
diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate has a molecular weight of 391.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (10bS)-8,9-dimethoxy-3-oxo-2,5,6,10b-tetrahydropyrrolo[2,1-a]isoquinoline-1,1-dicarboxylate is sourced from PubChem (CID 135019097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).