ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

C18H19NO4 — CID 158046106

IUPACethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC1(O)CC1)cn(C)c2=O
InChIInChI=1S/C18H19NO4/c1-4-23-17(21)14-11(2)9-13-15(14)12(10-19(3)16(13)20)5-6-18(22)7-8-18/h10,22H,4,7-9H2,1-3H3
InChIKeyQAMOBEYAIZISQD-UHFFFAOYSA-N
MW313.35 g/mol
LogP1.15
Rot. Bonds2

About ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate

ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (PubChem CID 158046106) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
PubChem CID158046106
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Nameethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
SMILESCCOC(=O)C1=C(C)Cc2c1c(C#CC1(O)CC1)cn(C)c2=O
InChIInChI=1S/C18H19NO4/c1-4-23-17(21)14-11(2)9-13-15(14)12(10-19(3)16(13)20)5-6-18(22)7-8-18/h10,22H,4,7-9H2,1-3H3
InChIKeyQAMOBEYAIZISQD-UHFFFAOYSA-N
XLogP1.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate with MolForge

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Related Compounds

ethyl 4-(3-cyclopropyl-4,4,4-trifluoro-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 159768585
4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylic acid
CID 157526570
(1-cyano-2-methylpropan-2-yl) 4-(3-cyclopropyl-3-hydroxybut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157789562
5-(hydroxymethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-7H-cyclopenta[c]pyridin-1-one
CID 157972061
ethyl 6-cyclopropyl-4-(3-hydroxy-3-methylbut-1-ynyl)-2-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 158093315
(1-cyano-2-methylpropan-2-yl) 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 158540879
ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157219795
ethyl 4-[3-hydroxy-3-(oxolan-3-yl)but-1-ynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157305535
ethyl 4-[2-(1-ethyl-4-hydroxypiperidin-4-yl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157305536
ethyl 4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-2-prop-2-enyl-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157436884
ethyl 2-(cyclopropylmethyl)-4-(3-hydroxy-3-methylbut-1-ynyl)-6-methyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157436885
ethyl 4-(3,4-dihydroxy-3-methylbut-1-ynyl)-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate
CID 157558889

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate (CID 158046106) is ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is CCOC(=O)C1=C(C)Cc2c1c(C#CC1(O)CC1)cn(C)c2=O.
What is the InChIKey of ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
The InChIKey is QAMOBEYAIZISQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-23-17(21)14-11(2)9-13-15(14)12(10-19(3)16(13)20)5-6-18(22)7-8-18/h10,22H,4,7-9H2,1-3H3.
What are the key properties of ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate?
ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate has a molecular weight of 313.35 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(1-hydroxycyclopropyl)ethynyl]-2,6-dimethyl-1-oxo-7H-cyclopenta[c]pyridine-5-carboxylate is sourced from PubChem (CID 158046106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).