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

C21H25NO5 — CID 157305535

IUPACethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CCOC1)cn(C)c2=O
InChIInChI=1S/C21H25NO5/c1-5-27-20(24)17-13(2)10-16-18(17)14(11-22(4)19(16)23)6-8-21(3,25)15-7-9-26-12-15/h11,15,25H,5,7,9-10,12H2,1-4H3
InChIKeyPXVUKEGHHWPISE-UHFFFAOYSA-N
MW371.43 g/mol
LogP1.42
Rot. Bonds3

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

ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 157305535) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID157305535
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nameethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CCOC1)cn(C)c2=O
InChIInChI=1S/C21H25NO5/c1-5-27-20(24)17-13(2)10-16-18(17)14(11-22(4)19(16)23)6-8-21(3,25)15-7-9-26-12-15/h11,15,25H,5,7,9-10,12H2,1-4H3
InChIKeyPXVUKEGHHWPISE-UHFFFAOYSA-N
XLogP1.42
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 157305535) is ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(O)C1CCOC1)cn(C)c2=O.
What is the InChIKey of ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is PXVUKEGHHWPISE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-27-20(24)17-13(2)10-16-18(17)14(11-22(4)19(16)23)6-8-21(3,25)15-7-9-26-12-15/h11,15,25H,5,7,9-10,12H2,1-4H3.
What are the key properties of ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 157305535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).