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

C23H17N3O6 — CID 108768078

IUPACmethyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)c1O
InChIInChI=1S/C23H17N3O6/c1-32-23(31)16-6-4-7-18(19(16)27)25-20(28)13-8-9-15-17(11-13)22(30)26(21(15)29)12-14-5-2-3-10-24-14/h2-11,27H,12H2,1H3,(H,25,28)
InChIKeyWZBKNWHPLCQEJW-UHFFFAOYSA-N
MW431.40 g/mol
LogP2.62
Rot. Bonds5

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

methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate (PubChem CID 108768078) has the molecular formula C23H17N3O6 and a molecular weight of 431.40 g/mol. Its IUPAC name is methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
PubChem CID108768078
Molecular FormulaC23H17N3O6
Molecular Weight431.40 g/mol
Exact Mass431.11
IUPAC Namemethyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)c1O
InChIInChI=1S/C23H17N3O6/c1-32-23(31)16-6-4-7-18(19(16)27)25-20(28)13-8-9-15-17(11-13)22(30)26(21(15)29)12-14-5-2-3-10-24-14/h2-11,27H,12H2,1H3,(H,25,28)
InChIKeyWZBKNWHPLCQEJW-UHFFFAOYSA-N
XLogP2.62
TPSA125.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.40
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(3,5-dichloro-4-hydroxyphenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 163301099
methyl 3-[[2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carbonyl]amino]-2-hydroxybenzoate
CID 108768103
N-(2-methoxy-4-nitrophenyl)-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767410
N-[3-(4,6-dimethylpyrimidin-2-yl)oxyphenyl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108767006
N-[4-(chloromethyl)-1,3-thiazol-2-yl]-1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carboxamide
CID 108768206
2-[(4-methoxyphenyl)methyl]-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 29129723
methyl 2-hydroxy-3-[(2-phenylmethoxypyridine-4-carbonyl)amino]benzoate
CID 56543998
N-(2-ethylphenyl)-1,3-dioxo-2-(pyridin-4-ylmethyl)isoindole-5-carboxamide
CID 8839304
methyl 3-[[3-ethoxy-4-(pyridin-4-ylmethoxy)benzoyl]amino]-2-hydroxybenzoate
CID 56576167
N-(2-ethoxy-3-pyridinyl)-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 55678774
methyl 2-hydroxy-3-[(4-phenylmethoxybenzoyl)amino]benzoate
CID 56576232
methyl 2-hydroxy-3-[(3-pyrrol-1-ylbenzoyl)amino]benzoate
CID 56543187

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate?
The IUPAC name of methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate (CID 108768078) is methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate.
What is the SMILES notation for methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate?
The canonical SMILES for methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2ccccn2)C3=O)c1O.
What is the InChIKey of methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate?
The InChIKey is WZBKNWHPLCQEJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O6/c1-32-23(31)16-6-4-7-18(19(16)27)25-20(28)13-8-9-15-17(11-13)22(30)26(21(15)29)12-14-5-2-3-10-24-14/h2-11,27H,12H2,1H3,(H,25,28).
What are the key properties of methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate?
methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate has a molecular weight of 431.40 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1,3-dioxo-2-(pyridin-2-ylmethyl)isoindole-5-carbonyl]amino]-2-hydroxybenzoate is sourced from PubChem (CID 108768078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).