ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate

C21H16N4O6 — CID 169329828

IUPACethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Oc2cccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)c1
InChIInChI=1S/C21H16N4O6/c1-2-30-21(29)11-6-7-23-15(8-11)31-13-5-3-4-12(9-13)25-16(26)10-14-17(18(25)22)20(28)24-19(14)27/h3-10H,2,22H2,1H3,(H,24,27,28)
InChIKeyADXCFFJMVHYCSP-UHFFFAOYSA-N
MW420.38 g/mol
LogP1.67
Rot. Bonds5

About ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate

ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate (PubChem CID 169329828) has the molecular formula C21H16N4O6 and a molecular weight of 420.38 g/mol. Its IUPAC name is ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
PubChem CID169329828
Molecular FormulaC21H16N4O6
Molecular Weight420.38 g/mol
Exact Mass420.11
IUPAC Nameethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(Oc2cccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)c1
InChIInChI=1S/C21H16N4O6/c1-2-30-21(29)11-6-7-23-15(8-11)31-13-5-3-4-12(9-13)25-16(26)10-14-17(18(25)22)20(28)24-19(14)27/h3-10H,2,22H2,1H3,(H,24,27,28)
InChIKeyADXCFFJMVHYCSP-UHFFFAOYSA-N
XLogP1.67
TPSA142.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.38
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169326707
butyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169330590
4-amino-5-(3-methoxyphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327067
ethyl 2-(3-bromophenoxy)pyridine-4-carboxylate
CID 169336832
ethyl 2-(3-acetylphenoxy)pyridine-4-carboxylate
CID 71668879
4-amino-5-[3-(2-phenoxyethoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327808
4-amino-5-[3-(1,3,4-thiadiazol-2-yloxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329372
4-amino-5-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169330737
[2-(3-nitrophenyl)-2-oxoethyl] 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
CID 169329942
ethyl 2-(3-azidophenoxy)pyridine-4-carboxylate
CID 169325853
2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenyl]acetic acid
CID 169327201
ethyl 2-[3-[(1-amino-2-chloroethylidene)amino]phenoxy]pyridine-4-carboxylate
CID 169368008

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate (CID 169329828) is ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate is CCOC(=O)c1ccnc(Oc2cccc(-n3c(N)c4c(cc3=O)C(=O)NC4=O)c2)c1.
What is the InChIKey of ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate?
The InChIKey is ADXCFFJMVHYCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O6/c1-2-30-21(29)11-6-7-23-15(8-11)31-13-5-3-4-12(9-13)25-16(26)10-14-17(18(25)22)20(28)24-19(14)27/h3-10H,2,22H2,1H3,(H,24,27,28).
What are the key properties of ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate?
ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate has a molecular weight of 420.38 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)phenoxy]pyridine-4-carboxylate is sourced from PubChem (CID 169329828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).