ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C20H23NO4 — CID 158093315

IUPACethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C2CC2)Cc2c1c(C#CC(C)(C)O)cn(C)c2=O
InChIInChI=1S/C20H23NO4/c1-5-25-19(23)17-14(12-6-7-12)10-15-16(17)13(8-9-20(2,3)24)11-21(4)18(15)22/h11-12,24H,5-7,10H2,1-4H3
InChIKeyHPGDEDLOPJGMCL-UHFFFAOYSA-N
MW341.41 g/mol
LogP1.79
Rot. Bonds3

About ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158093315) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158093315
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Nameethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C2CC2)Cc2c1c(C#CC(C)(C)O)cn(C)c2=O
InChIInChI=1S/C20H23NO4/c1-5-25-19(23)17-14(12-6-7-12)10-15-16(17)13(8-9-20(2,3)24)11-21(4)18(15)22/h11-12,24H,5-7,10H2,1-4H3
InChIKeyHPGDEDLOPJGMCL-UHFFFAOYSA-N
XLogP1.79
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158093315) is ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C2CC2)Cc2c1c(C#CC(C)(C)O)cn(C)c2=O.
What is the InChIKey of ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is HPGDEDLOPJGMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-5-25-19(23)17-14(12-6-7-12)10-15-16(17)13(8-9-20(2,3)24)11-21(4)18(15)22/h11-12,24H,5-7,10H2,1-4H3.
What are the key properties of ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 341.41 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158093315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).