2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one

C25H21N3O3 — CID 57330593

IUPAC2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccnc2CCN2Cc3c(cccc3-c3ncco3)C2=O)cc1
InChIInChI=1S/C25H21N3O3/c1-30-18-9-7-17(8-10-18)19-6-3-12-26-23(19)11-14-28-16-22-20(24-27-13-15-31-24)4-2-5-21(22)25(28)29/h2-10,12-13,15H,11,14,16H2,1H3
InChIKeyOJDJBTNLXLSKBS-UHFFFAOYSA-N
MW411.46 g/mol
LogP4.61
Rot. Bonds6

About 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one

2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one (PubChem CID 57330593) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one
PubChem CID57330593
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one
SMILESCOc1ccc(-c2cccnc2CCN2Cc3c(cccc3-c3ncco3)C2=O)cc1
InChIInChI=1S/C25H21N3O3/c1-30-18-9-7-17(8-10-18)19-6-3-12-26-23(19)11-14-28-16-22-20(24-27-13-15-31-24)4-2-5-21(22)25(28)29/h2-10,12-13,15H,11,14,16H2,1H3
InChIKeyOJDJBTNLXLSKBS-UHFFFAOYSA-N
XLogP4.61
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
The IUPAC name of 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one (CID 57330593) is 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one is COc1ccc(-c2cccnc2CCN2Cc3c(cccc3-c3ncco3)C2=O)cc1.
What is the InChIKey of 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
The InChIKey is OJDJBTNLXLSKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-18-9-7-17(8-10-18)19-6-3-12-26-23(19)11-14-28-16-22-20(24-27-13-15-31-24)4-2-5-21(22)25(28)29/h2-10,12-13,15H,11,14,16H2,1H3.
What are the key properties of 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one?
2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one has a molecular weight of 411.46 g/mol, XLogP of 4.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(4-methoxyphenyl)-2-pyridinyl]ethyl]-4-(1,3-oxazol-2-yl)-3H-isoindol-1-one is sourced from PubChem (CID 57330593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).