ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C22H25N3O4 — CID 137117859

IUPACethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CCCC(C)(C)C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H25N3O4/c1-4-28-21(27)17-18(26)16(11-14-12-24-19-15(14)7-5-9-23-19)29-20(17)25-10-6-8-22(2,3)13-25/h5,7,9,11-12,26H,4,6,8,10,13H2,1-3H3
InChIKeyXZYPATRRQJSMEJ-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.44
Rot. Bonds4

About ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 137117859) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID137117859
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nameethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CCCC(C)(C)C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C22H25N3O4/c1-4-28-21(27)17-18(26)16(11-14-12-24-19-15(14)7-5-9-23-19)29-20(17)25-10-6-8-22(2,3)13-25/h5,7,9,11-12,26H,4,6,8,10,13H2,1-3H3
InChIKeyXZYPATRRQJSMEJ-UHFFFAOYSA-N
XLogP4.44
TPSA88.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate with MolForge

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Related Compounds

ethyl 4-hydroxy-2-morpholin-4-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137071514
ethyl 2-(4-acetyl-1,4-diazepan-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137129958
acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 157290365
ethyl 4-hydroxy-2-(4-methylpiperidin-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137092927
ethyl 4-hydroxy-2-[4-(hydroxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137047825
ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137100611
ethyl 2-(1,3,3a,7a-tetrahydroisoindol-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 163736378
4-(1-ethoxyethenyl)-5-(1,4-oxazepan-4-yl)-2-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-ol
CID 173476432
2-methoxyethyl 2-(3,4-dihydro-1H-isoquinolin-2-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137127988
ethyl 2-(cyclopentylamino)-4-hydroxy-5-[(Z)-pyrrolo[2,3-b]pyridin-3-ylidenemethyl]furan-3-carboxylate
CID 136618331
ethyl 4-hydroxy-2-[2-(2-hydroxyethoxymethoxymethyl)piperidin-1-yl]-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 173476471
ethyl 2-[heptan-4-yl(methyl)amino]-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 173476436

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (CID 137117859) is ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(N2CCCC(C)(C)C2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is XZYPATRRQJSMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-4-28-21(27)17-18(26)16(11-14-12-24-19-15(14)7-5-9-23-19)29-20(17)25-10-6-8-22(2,3)13-25/h5,7,9,11-12,26H,4,6,8,10,13H2,1-3H3.
What are the key properties of ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 137117859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).