diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate

C18H21NO5 — CID 155513784

IUPACdiethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc1C(=O)OCC)CN1C(=O)CCC1C2
InChIInChI=1S/C18H21NO5/c1-3-23-17(21)14-8-11-7-13-5-6-16(20)19(13)10-12(11)9-15(14)18(22)24-4-2/h8-9,13H,3-7,10H2,1-2H3
InChIKeyONBUEBPFKSYJFJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP2.09
Rot. Bonds4

About diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate

diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate (PubChem CID 155513784) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate
PubChem CID155513784
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namediethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate
SMILESCCOC(=O)c1cc2c(cc1C(=O)OCC)CN1C(=O)CCC1C2
InChIInChI=1S/C18H21NO5/c1-3-23-17(21)14-8-11-7-13-5-6-16(20)19(13)10-12(11)9-15(14)18(22)24-4-2/h8-9,13H,3-7,10H2,1-2H3
InChIKeyONBUEBPFKSYJFJ-UHFFFAOYSA-N
XLogP2.09
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate?
The IUPAC name of diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate (CID 155513784) is diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate.
What is the SMILES notation for diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate?
The canonical SMILES for diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate is CCOC(=O)c1cc2c(cc1C(=O)OCC)CN1C(=O)CCC1C2.
What is the InChIKey of diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate?
The InChIKey is ONBUEBPFKSYJFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO5/c1-3-23-17(21)14-8-11-7-13-5-6-16(20)19(13)10-12(11)9-15(14)18(22)24-4-2/h8-9,13H,3-7,10H2,1-2H3.
What are the key properties of diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate?
diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate has a molecular weight of 331.37 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-oxo-2,5,10,10a-tetrahydro-1H-pyrrolo[1,2-b]isoquinoline-7,8-dicarboxylate is sourced from PubChem (CID 155513784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).