3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile

C29H26N4O3 — CID 71528960

About 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile

3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile (PubChem CID 71528960) has the molecular formula C29H26N4O3 and a molecular weight of 478.55 g/mol. Its IUPAC name is 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile.

Molecular Properties

• Compound Name: 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile
• PubChem CID: 71528960
• Molecular Formula: C29H26N4O3
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.20
• IUPAC Name: 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile
• SMILES: COc1cc(N2Cc3ccc(-c4cccc(C#N)c4C#N)cc3C2=O)ccc1OCCN1CCCC1
• InChI: InChI=1S/C29H26N4O3/c1-35-28-16-23(9-10-27(28)36-14-13-32-11-2-3-12-32)33-19-22-8-7-20(15-25(22)29(33)34)24-6-4-5-21(17-30)26(24)18-31/h4-10,15-16H,2-3,11-14,19H2,1H3
• InChIKey: SKESMCFALIHRNE-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 89.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile?

The IUPAC name of 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile (CID 71528960) is 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile.

What is the SMILES notation for 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile?

The canonical SMILES for 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile is COc1cc(N2Cc3ccc(-c4cccc(C#N)c4C#N)cc3C2=O)ccc1OCCN1CCCC1.

What is the InChIKey of 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile?

The InChIKey is SKESMCFALIHRNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O3/c1-35-28-16-23(9-10-27(28)36-14-13-32-11-2-3-12-32)33-19-22-8-7-20(15-25(22)29(33)34)24-6-4-5-21(17-30)26(24)18-31/h4-10,15-16H,2-3,11-14,19H2,1H3.

What are the key properties of 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile?

3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile has a molecular weight of 478.55 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-methoxy-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-oxo-1H-isoindol-5-yl]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 71528960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).