(2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide

C28H34Cl2N4O4 — CID 166701589

About (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide

(2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide (PubChem CID 166701589) has the molecular formula C28H34Cl2N4O4 and a molecular weight of 561.51 g/mol. Its IUPAC name is (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide.

Molecular Properties

• Compound Name: (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide
• PubChem CID: 166701589
• Molecular Formula: C28H34Cl2N4O4
• Molecular Weight: 561.51 g/mol
• Exact Mass: 560.20
• IUPAC Name: (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide
• SMILES: CNC(=O)[C@](C)(CCC=O)N1Cc2c(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc2C1=O
• InChI: InChI=1S/C28H34Cl2N4O4/c1-28(11-5-17-35,27(37)31-2)34-19-21-20(26(34)36)7-3-10-24(21)38-18-6-12-32-13-15-33(16-14-32)23-9-4-8-22(29)25(23)30/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3,(H,31,37)/t28-/m0/s1
• InChIKey: RARWSBBGKUKBQW-NDEPHWFRSA-N
• XLogP: 4.02
• TPSA: 82.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.51
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide?

The IUPAC name of (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide (CID 166701589) is (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide.

What is the SMILES notation for (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide?

The canonical SMILES for (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide is CNC(=O)[C@](C)(CCC=O)N1Cc2c(OCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cccc2C1=O.

What is the InChIKey of (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide?

The InChIKey is RARWSBBGKUKBQW-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H34Cl2N4O4/c1-28(11-5-17-35,27(37)31-2)34-19-21-20(26(34)36)7-3-10-24(21)38-18-6-12-32-13-15-33(16-14-32)23-9-4-8-22(29)25(23)30/h3-4,7-10,17H,5-6,11-16,18-19H2,1-2H3,(H,31,37)/t28-/m0/s1.

What are the key properties of (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide?

(2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide has a molecular weight of 561.51 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[7-[3-[4-(2,3-dichlorophenyl)piperazin-1-yl]propoxy]-3-oxo-1H-isoindol-2-yl]-N,2-dimethyl-5-oxopentanamide is sourced from PubChem (CID 166701589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).