acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C23H28N4O6 — CID 157290365

IUPACacetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCC(=O)O.CCOC(=O)c1c(N2CCCN(C)CC2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C21H24N4O4.C2H4O2/c1-3-28-21(27)17-18(26)16(12-14-13-23-19-15(14)6-4-7-22-19)29-20(17)25-9-5-8-24(2)10-11-25;1-2(3)4/h4,6-7,12-13,26H,3,5,8-11H2,1-2H3;1H3,(H,3,4)
InChIKeyLXPZNHMCXRFVRG-UHFFFAOYSA-N
MW456.50 g/mol
LogP3.05
Rot. Bonds4

About acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 157290365) has the molecular formula C23H28N4O6 and a molecular weight of 456.50 g/mol. Its IUPAC name is acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameacetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID157290365
Molecular FormulaC23H28N4O6
Molecular Weight456.50 g/mol
Exact Mass456.20
IUPAC Nameacetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCC(=O)O.CCOC(=O)c1c(N2CCCN(C)CC2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C21H24N4O4.C2H4O2/c1-3-28-21(27)17-18(26)16(12-14-13-23-19-15(14)6-4-7-22-19)29-20(17)25-9-5-8-24(2)10-11-25;1-2(3)4/h4,6-7,12-13,26H,3,5,8-11H2,1-2H3;1H3,(H,3,4)
InChIKeyLXPZNHMCXRFVRG-UHFFFAOYSA-N
XLogP3.05
TPSA128.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

ethyl 2-(4-acetyl-1,4-diazepan-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137129958
ethyl 4-hydroxy-2-morpholin-4-yl-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137071514
ethyl 2-(3,3-dimethylpiperidin-1-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
CID 137117859
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 acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of 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) is acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CC(=O)O.CCOC(=O)c1c(N2CCCN(C)CC2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is LXPZNHMCXRFVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4.C2H4O2/c1-3-28-21(27)17-18(26)16(12-14-13-23-19-15(14)6-4-7-22-19)29-20(17)25-9-5-8-24(2)10-11-25;1-2(3)4/h4,6-7,12-13,26H,3,5,8-11H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 456.50 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;ethyl 4-hydroxy-2-(4-methyl-1,4-diazepan-1-yl)-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 157290365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).