N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide

C29H34ClN5O4 — CID 171484493

About N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide

N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide (PubChem CID 171484493) has the molecular formula C29H34ClN5O4 and a molecular weight of 552.08 g/mol. Its IUPAC name is N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide
• PubChem CID: 171484493
• Molecular Formula: C29H34ClN5O4
• Molecular Weight: 552.08 g/mol
• Exact Mass: 551.23
• IUPAC Name: N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide
• SMILES: Cc1c(Cl)cc(NC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN1CCN(C)CC1
• InChI: InChI=1S/C29H34ClN5O4/c1-18-21(16-34-11-9-33(2)10-12-34)14-22(15-24(18)30)31-26(36)7-4-19-3-5-20-17-35(29(39)23(20)13-19)25-6-8-27(37)32-28(25)38/h3,5,13-15,25H,4,6-12,16-17H2,1-2H3,(H,31,36)(H,32,37,38)
• InChIKey: VNPAEWZAZAPDIJ-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 102.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.08
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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 N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

The IUPAC name of N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide (CID 171484493) is N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide.

What is the SMILES notation for N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

The canonical SMILES for N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide is Cc1c(Cl)cc(NC(=O)CCc2ccc3c(c2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1CN1CCN(C)CC1.

What is the InChIKey of N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

The InChIKey is VNPAEWZAZAPDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClN5O4/c1-18-21(16-34-11-9-33(2)10-12-34)14-22(15-24(18)30)31-26(36)7-4-19-3-5-20-17-35(29(39)23(20)13-19)25-6-8-27(37)32-28(25)38/h3,5,13-15,25H,4,6-12,16-17H2,1-2H3,(H,31,36)(H,32,37,38).

What are the key properties of N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide?

N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide has a molecular weight of 552.08 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-methyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide is sourced from PubChem (CID 171484493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).