ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate

C16H17NO5 — CID 15660513

IUPACethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(c(OC)n1)C(O)=C1C(=O)CCC1C2
InChIInChI=1S/C16H17NO5/c1-3-22-16(20)10-7-9-6-8-4-5-11(18)12(8)14(19)13(9)15(17-10)21-2/h7-8,19H,3-6H2,1-2H3
InChIKeyWVQJNZCDBDQXFE-UHFFFAOYSA-N
MW303.31 g/mol
LogP2.07
Rot. Bonds3

About ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate

ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate (PubChem CID 15660513) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate
PubChem CID15660513
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Nameethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate
SMILESCCOC(=O)c1cc2c(c(OC)n1)C(O)=C1C(=O)CCC1C2
InChIInChI=1S/C16H17NO5/c1-3-22-16(20)10-7-9-6-8-4-5-11(18)12(8)14(19)13(9)15(17-10)21-2/h7-8,19H,3-6H2,1-2H3
InChIKeyWVQJNZCDBDQXFE-UHFFFAOYSA-N
XLogP2.07
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate?
The IUPAC name of ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate (CID 15660513) is ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate?
The canonical SMILES for ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate is CCOC(=O)c1cc2c(c(OC)n1)C(O)=C1C(=O)CCC1C2.
What is the InChIKey of ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate?
The InChIKey is WVQJNZCDBDQXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-3-22-16(20)10-7-9-6-8-4-5-11(18)12(8)14(19)13(9)15(17-10)21-2/h7-8,19H,3-6H2,1-2H3.
What are the key properties of ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate?
ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-hydroxy-1-methoxy-8-oxo-5,5a,6,7-tetrahydrocyclopenta[g]isoquinoline-3-carboxylate is sourced from PubChem (CID 15660513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).