4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid

C23H17N3O5 — CID 1026436

IUPAC4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C23H17N3O5/c27-20(25-12-14-3-5-16(6-4-14)23(30)31)17-7-8-18-19(10-17)22(29)26(21(18)28)13-15-2-1-9-24-11-15/h1-11H,12-13H2,(H,25,27)(H,30,31)
InChIKeyDEVAEKPQMVOUNY-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.51
Rot. Bonds6

About 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid

4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid (PubChem CID 1026436) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid
PubChem CID1026436
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Name4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid
SMILESO=C(O)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1
InChIInChI=1S/C23H17N3O5/c27-20(25-12-14-3-5-16(6-4-14)23(30)31)17-7-8-18-19(10-17)22(29)26(21(18)28)13-15-2-1-9-24-11-15/h1-11H,12-13H2,(H,25,27)(H,30,31)
InChIKeyDEVAEKPQMVOUNY-UHFFFAOYSA-N
XLogP2.51
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Pyrrolopyridine, 31
CID 16720315
1,3-Dioxo-2-(pyridin-2-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 747682
4-[[3-[2-(Aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoic acid
CID 118737374
2-(3-Methylpyridin-2-yl)-1,3-dioxoisoindoline-5-carboxylic acid
CID 776395
N-benzyl-1,3-dioxo-2-(3-pyridinylmethyl)-5-isoindolinecarboxamide
CID 1026487
2-cyclohexyl-3-oxo-N-(pyridin-3-ylmethyl)isoindoline-4-carboxamide
CID 3236714
N-(4-fluorobenzyl)-3-oxo-2-(pyridin-3-ylmethyl)isoindoline-4-carboxamide
CID 16193550
N-Pyridin-3-ylmethyl-phthalamic acid
CID 654317
3-[2-(Aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoic acid
CID 67411145
2-[4-[[2,3-Dimethyl-5-(pyridin-3-ylmethylcarbamoyl)indol-1-yl]methyl]phenyl]benzoic acid
CID 122179686
3-Oxo-2-(pyridin-4-ylmethyl)isoindoline-4-carboxylic acid
CID 653954
1,3-dioxo-2-(pyridin-3-yl)-2,3-dihydro-1H-isoindole-5-carboxylic acid
CID 775580

Frequently Asked Questions

What is the IUPAC name of 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid (CID 1026436) is 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid is O=C(O)c1ccc(CNC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)cc1.
What is the InChIKey of 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid?
The InChIKey is DEVAEKPQMVOUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c27-20(25-12-14-3-5-16(6-4-14)23(30)31)17-7-8-18-19(10-17)22(29)26(21(18)28)13-15-2-1-9-24-11-15/h1-11H,12-13H2,(H,25,27)(H,30,31).
What are the key properties of 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid?
4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid has a molecular weight of 415.41 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]methyl]benzoic acid is sourced from PubChem (CID 1026436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).