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

C21H25NO4 — CID 157436885

IUPACethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(C)O)cn(CC1CC1)c2=O
InChIInChI=1S/C21H25NO4/c1-5-26-20(24)17-13(2)10-16-18(17)15(8-9-21(3,4)25)12-22(19(16)23)11-14-6-7-14/h12,14,25H,5-7,10-11H2,1-4H3
InChIKeyIEQHDLYNPACDND-UHFFFAOYSA-N
MW355.43 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 157436885) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID157436885
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Nameethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(C)O)cn(CC1CC1)c2=O
InChIInChI=1S/C21H25NO4/c1-5-26-20(24)17-13(2)10-16-18(17)15(8-9-21(3,4)25)12-22(19(16)23)11-14-6-7-14/h12,14,25H,5-7,10-11H2,1-4H3
InChIKeyIEQHDLYNPACDND-UHFFFAOYSA-N
XLogP2.27
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 52.27
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 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 157436885) is ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Cc2c1c(C#CC(C)(C)O)cn(CC1CC1)c2=O.
What is the InChIKey of ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is IEQHDLYNPACDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO4/c1-5-26-20(24)17-13(2)10-16-18(17)15(8-9-21(3,4)25)12-22(19(16)23)11-14-6-7-14/h12,14,25H,5-7,10-11H2,1-4H3.
What are the key properties of ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 157436885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).