4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

C29H30ClN3O4 — CID 23627431

About 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (PubChem CID 23627431) has the molecular formula C29H30ClN3O4 and a molecular weight of 520.03 g/mol. Its IUPAC name is 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
• PubChem CID: 23627431
• Molecular Formula: C29H30ClN3O4
• Molecular Weight: 520.03 g/mol
• Exact Mass: 519.19
• IUPAC Name: 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione
• SMILES: COc1ccc(CN2C(=O)c3c(Cl)ccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C29H30ClN3O4/c1-19(21-7-5-4-6-8-21)31-13-15-32(16-14-31)23-11-10-22(30)26-27(23)29(35)33(28(26)34)18-20-9-12-24(36-2)25(17-20)37-3/h4-12,17,19H,13-16,18H2,1-3H3/t19-/m1/s1
• InChIKey: VJSUTJABKMCTGW-LJQANCHMSA-N
• XLogP: 5.04
• TPSA: 62.32 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.03
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

The IUPAC name of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione (CID 23627431) is 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione.

What is the SMILES notation for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

The canonical SMILES for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is COc1ccc(CN2C(=O)c3c(Cl)ccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

The InChIKey is VJSUTJABKMCTGW-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30ClN3O4/c1-19(21-7-5-4-6-8-21)31-13-15-32(16-14-31)23-11-10-22(30)26-27(23)29(35)33(28(26)34)18-20-9-12-24(36-2)25(17-20)37-3/h4-12,17,19H,13-16,18H2,1-3H3/t19-/m1/s1.

What are the key properties of 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione?

4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione has a molecular weight of 520.03 g/mol, XLogP of 5.04, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[(3,4-dimethoxyphenyl)methyl]-7-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione is sourced from PubChem (CID 23627431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).