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

C23H17N3O5 — CID 1255326

IUPACmethyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1
InChIInChI=1S/C23H17N3O5/c1-31-23(30)16-5-2-6-17(10-16)25-20(27)15-7-8-18-19(11-15)22(29)26(21(18)28)13-14-4-3-9-24-12-14/h2-12H,13H2,1H3,(H,25,27)
InChIKeyMJNFTNIUCYDIQS-UHFFFAOYSA-N
MW415.41 g/mol
LogP2.92
Rot. Bonds5

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

methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate (PubChem CID 1255326) has the molecular formula C23H17N3O5 and a molecular weight of 415.41 g/mol. Its IUPAC name is methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate
PubChem CID1255326
Molecular FormulaC23H17N3O5
Molecular Weight415.41 g/mol
Exact Mass415.12
IUPAC Namemethyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1
InChIInChI=1S/C23H17N3O5/c1-31-23(30)16-5-2-6-17(10-16)25-20(27)15-7-8-18-19(11-15)22(29)26(21(18)28)13-14-4-3-9-24-12-14/h2-12H,13H2,1H3,(H,25,27)
InChIKeyMJNFTNIUCYDIQS-UHFFFAOYSA-N
XLogP2.92
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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]benzoate?
The IUPAC name of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate (CID 1255326) is methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)c2ccc3c(c2)C(=O)N(Cc2cccnc2)C3=O)c1.
What is the InChIKey of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
The InChIKey is MJNFTNIUCYDIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3O5/c1-31-23(30)16-5-2-6-17(10-16)25-20(27)15-7-8-18-19(11-15)22(29)26(21(18)28)13-14-4-3-9-24-12-14/h2-12H,13H2,1H3,(H,25,27).
What are the key properties of methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate?
methyl 3-[[1,3-dioxo-2-(pyridin-3-ylmethyl)isoindole-5-carbonyl]amino]benzoate has a molecular weight of 415.41 g/mol, XLogP of 2.92, 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]benzoate is sourced from PubChem (CID 1255326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).