[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

C23H16ClN3O6 — CID 169329859

IUPAC[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCC(OC(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O6/c1-11(19(29)12-2-6-14(24)7-3-12)33-23(32)13-4-8-15(9-5-13)27-17(28)10-16-18(20(27)25)22(31)26-21(16)30/h2-11H,25H2,1H3,(H,26,30,31)
InChIKeyVZTXHEKEMOEUQI-UHFFFAOYSA-N
MW465.85 g/mol
LogP2.38
Rot. Bonds5

About [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate

[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (PubChem CID 169329859) has the molecular formula C23H16ClN3O6 and a molecular weight of 465.85 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
PubChem CID169329859
Molecular FormulaC23H16ClN3O6
Molecular Weight465.85 g/mol
Exact Mass465.07
IUPAC Name[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate
SMILESCC(OC(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H16ClN3O6/c1-11(19(29)12-2-6-14(24)7-3-12)33-23(32)13-4-8-15(9-5-13)27-17(28)10-16-18(20(27)25)22(31)26-21(16)30/h2-11H,25H2,1H3,(H,26,30,31)
InChIKeyVZTXHEKEMOEUQI-UHFFFAOYSA-N
XLogP2.38
TPSA137.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.85
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-[4-[(4-chlorophenyl)methoxy]phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329403
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-bromobenzoate
CID 7889661
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 1-oxidopyridin-1-ium-4-carboxylate
CID 7833900
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
CID 169331411
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3,5-dichlorobenzoate
CID 7724269
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-ethyl-N-naphthalen-1-ylbenzamide
CID 169329856
4-amino-5-[3-chloro-4-(4-methoxyphenoxy)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169329813
4-amino-5-(4-bromo-3-ethylphenyl)pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327552
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-butylbenzenesulfonamide
CID 169328039
[(2R)-1-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2626216
4-amino-5-[4-(6-methyl-2-pyridinyl)phenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328181

Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The IUPAC name of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate (CID 169329859) is [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate.
What is the SMILES notation for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The canonical SMILES for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is CC(OC(=O)c1ccc(-n2c(N)c3c(cc2=O)C(=O)NC3=O)cc1)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
The InChIKey is VZTXHEKEMOEUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClN3O6/c1-11(19(29)12-2-6-14(24)7-3-12)33-23(32)13-4-8-15(9-5-13)27-17(28)10-16-18(20(27)25)22(31)26-21(16)30/h2-11H,25H2,1H3,(H,26,30,31).
What are the key properties of [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate?
[1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate has a molecular weight of 465.85 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)benzoate is sourced from PubChem (CID 169329859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).