3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid

C16H11N3O7 — CID 169331411

IUPAC3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H11N3O7/c1-26-16(25)7-3-2-6(15(23)24)4-9(7)19-10(20)5-8-11(12(19)17)14(22)18-13(8)21/h2-5H,17H2,1H3,(H,23,24)(H,18,21,22)
InChIKeySZLOLXPLEIALRO-UHFFFAOYSA-N
MW357.28 g/mol
LogP-0.21
Rot. Bonds3

About 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid (PubChem CID 169331411) has the molecular formula C16H11N3O7 and a molecular weight of 357.28 g/mol. Its IUPAC name is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid.

Molecular Properties

Compound Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
PubChem CID169331411
Molecular FormulaC16H11N3O7
Molecular Weight357.28 g/mol
Exact Mass357.06
IUPAC Name3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid
SMILESCOC(=O)c1ccc(C(=O)O)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O
InChIInChI=1S/C16H11N3O7/c1-26-16(25)7-3-2-6(15(23)24)4-9(7)19-10(20)5-8-11(12(19)17)14(22)18-13(8)21/h2-5H,17H2,1H3,(H,23,24)(H,18,21,22)
InChIKeySZLOLXPLEIALRO-UHFFFAOYSA-N
XLogP-0.21
TPSA157.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-tert-butylbenzoic acid
CID 169329298
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-fluorobenzoic acid
CID 169326984
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-iodobenzoate
CID 169330662
methyl 2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-3-iodobenzoate
CID 169331321
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]benzoate
CID 169328793
methyl 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-6-fluoro-2-methylbenzoate
CID 169330767
4-amino-5-[2-(4-chlorobenzoyl)-4,5-dimethoxyphenyl]pyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169327474
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-N-cyclopropyl-4-methoxybenzamide
CID 169327765
5-(4-acetyl-2-methoxyphenyl)-4-aminopyrrolo[3,4-c]pyridine-1,3,6-trione
CID 169328364
4-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-2-methoxybenzoic acid
CID 169326983
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-nitrobenzoic acid
CID 169331249
2-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4,5-dimethoxybenzamide
CID 169330065

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid?
The IUPAC name of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid (CID 169331411) is 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid.
What is the SMILES notation for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid?
The canonical SMILES for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid is COC(=O)c1ccc(C(=O)O)cc1-n1c(N)c2c(cc1=O)C(=O)NC2=O.
What is the InChIKey of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid?
The InChIKey is SZLOLXPLEIALRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O7/c1-26-16(25)7-3-2-6(15(23)24)4-9(7)19-10(20)5-8-11(12(19)17)14(22)18-13(8)21/h2-5H,17H2,1H3,(H,23,24)(H,18,21,22).
What are the key properties of 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid?
3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid has a molecular weight of 357.28 g/mol, XLogP of -0.21, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-1,3,6-trioxopyrrolo[3,4-c]pyridin-5-yl)-4-methoxycarbonylbenzoic acid is sourced from PubChem (CID 169331411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).