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

C24H19N3O5 — CID 1300533

IUPACmethyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C
InChIInChI=1S/C24H19N3O5/c1-14-17(24(31)32-2)6-3-7-20(14)26-21(28)16-8-9-18-19(11-16)23(30)27(22(18)29)13-15-5-4-10-25-12-15/h3-12H,13H2,1-2H3,(H,26,28)
InChIKeyUBZDBWHZIHRHLO-UHFFFAOYSA-N
MW429.43 g/mol
LogP3.23
Rot. Bonds5

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

methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate (PubChem CID 1300533) has the molecular formula C24H19N3O5 and a molecular weight of 429.43 g/mol. Its IUPAC name is methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate
PubChem CID1300533
Molecular FormulaC24H19N3O5
Molecular Weight429.43 g/mol
Exact Mass429.13
IUPAC Namemethyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C
InChIInChI=1S/C24H19N3O5/c1-14-17(24(31)32-2)6-3-7-20(14)26-21(28)16-8-9-18-19(11-16)23(30)27(22(18)29)13-15-5-4-10-25-12-15/h3-12H,13H2,1-2H3,(H,26,28)
InChIKeyUBZDBWHZIHRHLO-UHFFFAOYSA-N
XLogP3.23
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate with MolForge

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Related Compounds

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Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
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Methyl 4-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]benzoate
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Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]benzoyl]amino]benzoate
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Methyl 3-[[3-[2-(aminomethyl)-5-[(3-fluoro-4-pyridinyl)carbamoyl]phenyl]phenyl]carbamoyl]-4-fluorobenzoate
CID 71506023
4-[({[1,3-dioxo-2-(3-pyridinylmethyl)-2,3-dihydro-1H-isoindol-5-yl]carbonyl}amino)methyl]benzoic acid
CID 1026436
methyl 4-[[3-(1H-indol-3-yl)propanoylamino]methyl]benzoate
CID 2468757
Methyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379585
Methyl 4-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 53379691
Cyclopentylmethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate (CID 1300533) is methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1C.
What is the InChIKey of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate?
The InChIKey is UBZDBWHZIHRHLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O5/c1-14-17(24(31)32-2)6-3-7-20(14)26-21(28)16-8-9-18-19(11-16)23(30)27(22(18)29)13-15-5-4-10-25-12-15/h3-12H,13H2,1-2H3,(H,26,28).
What are the key properties of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate?
methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate has a molecular weight of 429.43 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 1300533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).