ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

C23H20N4O4 — CID 137100611

IUPACethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CCc3ncccc3C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C23H20N4O4/c1-2-30-23(29)19-20(28)18(11-15-12-26-21-16(15)6-4-9-25-21)31-22(19)27-10-7-17-14(13-27)5-3-8-24-17/h3-6,8-9,11-12,28H,2,7,10,13H2,1H3
InChIKeyMFZLMUGTVJELLG-UHFFFAOYSA-N
MW416.44 g/mol
LogP3.77
Rot. Bonds4

About ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate

ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate (PubChem CID 137100611) has the molecular formula C23H20N4O4 and a molecular weight of 416.44 g/mol. Its IUPAC name is ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
PubChem CID137100611
Molecular FormulaC23H20N4O4
Molecular Weight416.44 g/mol
Exact Mass416.15
IUPAC Nameethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate
SMILESCCOC(=O)c1c(N2CCc3ncccc3C2)oc(C=C2C=Nc3ncccc32)c1O
InChIInChI=1S/C23H20N4O4/c1-2-30-23(29)19-20(28)18(11-15-12-26-21-16(15)6-4-9-25-21)31-22(19)27-10-7-17-14(13-27)5-3-8-24-17/h3-6,8-9,11-12,28H,2,7,10,13H2,1H3
InChIKeyMFZLMUGTVJELLG-UHFFFAOYSA-N
XLogP3.77
TPSA101.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The IUPAC name of 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) is ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate.
What is the SMILES notation for ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The canonical SMILES for ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is CCOC(=O)c1c(N2CCc3ncccc3C2)oc(C=C2C=Nc3ncccc32)c1O.
What is the InChIKey of ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
The InChIKey is MFZLMUGTVJELLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O4/c1-2-30-23(29)19-20(28)18(11-15-12-26-21-16(15)6-4-9-25-21)31-22(19)27-10-7-17-14(13-27)5-3-8-24-17/h3-6,8-9,11-12,28H,2,7,10,13H2,1H3.
What are the key properties of ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate?
ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate has a molecular weight of 416.44 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(7,8-dihydro-5H-1,6-naphthyridin-6-yl)-4-hydroxy-5-(pyrrolo[2,3-b]pyridin-3-ylidenemethyl)furan-3-carboxylate is sourced from PubChem (CID 137100611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).