2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

C31H39N5O3 — CID 74388970

About 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one

2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (PubChem CID 74388970) has the molecular formula C31H39N5O3 and a molecular weight of 529.69 g/mol. Its IUPAC name is 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• PubChem CID: 74388970
• Molecular Formula: C31H39N5O3
• Molecular Weight: 529.69 g/mol
• Exact Mass: 529.31
• IUPAC Name: 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one
• SMILES: CCN1CCN(c2cccc3c2CN(C(CCCNc2ccccn2)c2ccc(OC)c(OC)c2)C3=O)CC1
• InChI: InChI=1S/C31H39N5O3/c1-4-34-17-19-35(20-18-34)27-10-7-9-24-25(27)22-36(31(24)37)26(11-8-16-33-30-12-5-6-15-32-30)23-13-14-28(38-2)29(21-23)39-3/h5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3,(H,32,33)
• InChIKey: VYVIRWJOJMPTLX-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 70.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.69
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The IUPAC name of 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one (CID 74388970) is 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one.

What is the SMILES notation for 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The canonical SMILES for 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is CCN1CCN(c2cccc3c2CN(C(CCCNc2ccccn2)c2ccc(OC)c(OC)c2)C3=O)CC1.

What is the InChIKey of 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

The InChIKey is VYVIRWJOJMPTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N5O3/c1-4-34-17-19-35(20-18-34)27-10-7-9-24-25(27)22-36(31(24)37)26(11-8-16-33-30-12-5-6-15-32-30)23-13-14-28(38-2)29(21-23)39-3/h5-7,9-10,12-15,21,26H,4,8,11,16-20,22H2,1-3H3,(H,32,33).

What are the key properties of 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one?

2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one has a molecular weight of 529.69 g/mol, XLogP of 4.83, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(3,4-dimethoxyphenyl)-4-(pyridin-2-ylamino)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one is sourced from PubChem (CID 74388970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).