ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

C15H15NO4 — CID 129199068

IUPACethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1)CCc1cc(O)c(O)cc1-2
InChIInChI=1S/C15H15NO4/c1-2-20-15(19)10-5-12-11-7-14(18)13(17)6-9(11)3-4-16(12)8-10/h5-8,17-18H,2-4H2,1H3
InChIKeyUVWLQBKICUEBSB-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.30
Rot. Bonds2

About ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate

ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (PubChem CID 129199068) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.

Molecular Properties

Compound Nameethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
PubChem CID129199068
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
SMILESCCOC(=O)c1cc2n(c1)CCc1cc(O)c(O)cc1-2
InChIInChI=1S/C15H15NO4/c1-2-20-15(19)10-5-12-11-7-14(18)13(17)6-9(11)3-4-16(12)8-10/h5-8,17-18H,2-4H2,1H3
InChIKeyUVWLQBKICUEBSB-UHFFFAOYSA-N
XLogP2.30
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

ethyl 9-ethyl-8-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 89464710
ethyl 5,6,7,8-tetrahydroindolizine-2-carboxylate
CID 122223917
ethyl 6-hydroxy-14-oxo-4,8-dioxa-17-azatetracyclo[9.8.0.03,9.012,17]nonadeca-1,3(9),10,12,15-pentaene-15-carboxylate
CID 146180911
ethane;ethyl 10-methoxy-9-[(3-methoxycyclobutyl)methoxy]-2-oxo-6,7-dihydrobenzo[a]quinolizine-3-carboxylate;propane
CID 145449973
ethyl 6-(1-ethoxy-1-oxopropan-2-yl)-5H-pyrrolo[1,2-c]quinazoline-2-carboxylate;hydrochloride
CID 70615361
2-oxo-9,10-dipropoxy-6,7-dihydrobenzo[a]quinolizine-3-carboxylic acid
CID 118251775
ethyl 4-amino-3,5-dihydroxybenzoate
CID 130058658
ethyl 1-formyl-5,6-dihydro-[1,3]benzodioxolo[5,6-g]indolizine-2-carboxylate
CID 13380419
ethyl 4-bromo-3,5-dihydroxybenzoate
CID 57419684
8-methoxy-9-pyridin-3-yl-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylic acid
CID 89464697
ethyl 3-(3-fluorophenyl)-8-hydroxy-9-methoxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate
CID 129199206
ethyl 2-(2-fluoroprop-2-enoyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-7-carboxylate
CID 166417590

Frequently Asked Questions

What is the IUPAC name of ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The IUPAC name of ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate (CID 129199068) is ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate.
What is the SMILES notation for ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The canonical SMILES for ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is CCOC(=O)c1cc2n(c1)CCc1cc(O)c(O)cc1-2.
What is the InChIKey of ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
The InChIKey is UVWLQBKICUEBSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-2-20-15(19)10-5-12-11-7-14(18)13(17)6-9(11)3-4-16(12)8-10/h5-8,17-18H,2-4H2,1H3.
What are the key properties of ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate?
ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.30, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,9-dihydroxy-5,6-dihydropyrrolo[2,1-a]isoquinoline-2-carboxylate is sourced from PubChem (CID 129199068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).