2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one

C24H25N3O3 — CID 11315645

IUPAC2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
SMILESCOc1ccc(CCN2Cc3cccc(NCc4ccncc4)c3C2=O)cc1OC
InChIInChI=1S/C24H25N3O3/c1-29-21-7-6-17(14-22(21)30-2)10-13-27-16-19-4-3-5-20(23(19)24(27)28)26-15-18-8-11-25-12-9-18/h3-9,11-12,14,26H,10,13,15-16H2,1-2H3
InChIKeyCJFSOGKBWHUNBT-UHFFFAOYSA-N
MW403.48 g/mol
LogP3.91
Rot. Bonds8

About 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one

2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one (PubChem CID 11315645) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
PubChem CID11315645
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one
SMILESCOc1ccc(CCN2Cc3cccc(NCc4ccncc4)c3C2=O)cc1OC
InChIInChI=1S/C24H25N3O3/c1-29-21-7-6-17(14-22(21)30-2)10-13-27-16-19-4-3-5-20(23(19)24(27)28)26-15-18-8-11-25-12-9-18/h3-9,11-12,14,26H,10,13,15-16H2,1-2H3
InChIKeyCJFSOGKBWHUNBT-UHFFFAOYSA-N
XLogP3.91
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
The IUPAC name of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one (CID 11315645) is 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one.
What is the SMILES notation for 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
The canonical SMILES for 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one is COc1ccc(CCN2Cc3cccc(NCc4ccncc4)c3C2=O)cc1OC.
What is the InChIKey of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
The InChIKey is CJFSOGKBWHUNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-29-21-7-6-17(14-22(21)30-2)10-13-27-16-19-4-3-5-20(23(19)24(27)28)26-15-18-8-11-25-12-9-18/h3-9,11-12,14,26H,10,13,15-16H2,1-2H3.
What are the key properties of 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one?
2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one has a molecular weight of 403.48 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,4-dimethoxyphenyl)ethyl]-7-(pyridin-4-ylmethylamino)-3H-isoindol-1-one is sourced from PubChem (CID 11315645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).