diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate

C20H21NO8 — CID 10024095

IUPACdiethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate
SMILESCCOC(=O)C1=C2c3cc(OC)c(OC)cc3C[C@@H](C(=O)OCC)N2C(=O)C1=O
InChIInChI=1S/C20H21NO8/c1-5-28-19(24)12-7-10-8-13(26-3)14(27-4)9-11(10)16-15(20(25)29-6-2)17(22)18(23)21(12)16/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyKYTIXKFQXSVYKX-LBPRGKRZSA-N
MW403.39 g/mol
LogP0.88
Rot. Bonds6

About diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate

diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate (PubChem CID 10024095) has the molecular formula C20H21NO8 and a molecular weight of 403.39 g/mol. Its IUPAC name is diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate
PubChem CID10024095
Molecular FormulaC20H21NO8
Molecular Weight403.39 g/mol
Exact Mass403.13
IUPAC Namediethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate
SMILESCCOC(=O)C1=C2c3cc(OC)c(OC)cc3C[C@@H](C(=O)OCC)N2C(=O)C1=O
InChIInChI=1S/C20H21NO8/c1-5-28-19(24)12-7-10-8-13(26-3)14(27-4)9-11(10)16-15(20(25)29-6-2)17(22)18(23)21(12)16/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1
InChIKeyKYTIXKFQXSVYKX-LBPRGKRZSA-N
XLogP0.88
TPSA108.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.39
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_fives(89)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate?
The IUPAC name of diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate (CID 10024095) is diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate.
What is the SMILES notation for diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate?
The canonical SMILES for diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate is CCOC(=O)C1=C2c3cc(OC)c(OC)cc3C[C@@H](C(=O)OCC)N2C(=O)C1=O.
What is the InChIKey of diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate?
The InChIKey is KYTIXKFQXSVYKX-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H21NO8/c1-5-28-19(24)12-7-10-8-13(26-3)14(27-4)9-11(10)16-15(20(25)29-6-2)17(22)18(23)21(12)16/h8-9,12H,5-7H2,1-4H3/t12-/m0/s1.
What are the key properties of diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate?
diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate has a molecular weight of 403.39 g/mol, XLogP of 0.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (5S)-8,9-dimethoxy-2,3-dioxo-5,6-dihydropyrrolo[2,1-a]isoquinoline-1,5-dicarboxylate is sourced from PubChem (CID 10024095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).