ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate

C27H27N3O4 — CID 46253855

IUPACethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(C)cc1
InChIInChI=1S/C27H27N3O4/c1-3-34-24(31)14-23(20-11-9-18(2)10-12-20)29-26(32)22-8-4-7-21-17-30(27(33)25(21)22)16-19-6-5-13-28-15-19/h4-13,15,23H,3,14,16-17H2,1-2H3,(H,29,32)
InChIKeyZABLZOQTAGFEQS-UHFFFAOYSA-N
MW457.53 g/mol
LogP3.97
Rot. Bonds8

About ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate

ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate (PubChem CID 46253855) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
PubChem CID46253855
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Nameethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate
SMILESCCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(C)cc1
InChIInChI=1S/C27H27N3O4/c1-3-34-24(31)14-23(20-11-9-18(2)10-12-20)29-26(32)22-8-4-7-21-17-30(27(33)25(21)22)16-19-6-5-13-28-15-19/h4-13,15,23H,3,14,16-17H2,1-2H3,(H,29,32)
InChIKeyZABLZOQTAGFEQS-UHFFFAOYSA-N
XLogP3.97
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate?
The IUPAC name of ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate (CID 46253855) is ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate.
What is the SMILES notation for ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate?
The canonical SMILES for ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate is CCOC(=O)CC(NC(=O)c1cccc2c1C(=O)N(Cc1cccnc1)C2)c1ccc(C)cc1.
What is the InChIKey of ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate?
The InChIKey is ZABLZOQTAGFEQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-3-34-24(31)14-23(20-11-9-18(2)10-12-20)29-26(32)22-8-4-7-21-17-30(27(33)25(21)22)16-19-6-5-13-28-15-19/h4-13,15,23H,3,14,16-17H2,1-2H3,(H,29,32).
What are the key properties of ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate?
ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate has a molecular weight of 457.53 g/mol, XLogP of 3.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methylphenyl)-3-[[3-oxo-2-(pyridin-3-ylmethyl)-1H-isoindole-4-carbonyl]amino]propanoate is sourced from PubChem (CID 46253855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).