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

C18H21NO4 — CID 157219795

IUPACethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(C)O)cn(C)c2=O
InChIInChI=1S/C18H21NO4/c1-6-23-17(21)14-11(2)9-13-15(14)12(7-8-18(3,4)22)10-19(5)16(13)20/h10,22H,6,9H2,1-5H3
InChIKeyKYNIIAZYHCUPDY-UHFFFAOYSA-N
MW315.37 g/mol
LogP1.40
Rot. Bonds2

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

ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 157219795) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID157219795
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Nameethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(C)O)cn(C)c2=O
InChIInChI=1S/C18H21NO4/c1-6-23-17(21)14-11(2)9-13-15(14)12(7-8-18(3,4)22)10-19(5)16(13)20/h10,22H,6,9H2,1-5H3
InChIKeyKYNIIAZYHCUPDY-UHFFFAOYSA-N
XLogP1.40
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 157219795) is ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(C)O)cn(C)c2=O.
What is the InChIKey of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is KYNIIAZYHCUPDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-6-23-17(21)14-11(2)9-13-15(14)12(7-8-18(3,4)22)10-19(5)16(13)20/h10,22H,6,9H2,1-5H3.
What are the key properties of ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 157219795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).