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

C33H40ClN5O5 — CID 171484491

About N-[3-chloro-4-methyl-5-[[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-1-yl]methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide (PubChem CID 171484491) has the molecular formula C33H40ClN5O5 and a molecular weight of 622.17 g/mol. Its IUPAC name is N-[3-chloro-4-methyl-5-[[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-1-yl]methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide
• PubChem CID: 171484491
• Molecular Formula: C33H40ClN5O5
• Molecular Weight: 622.17 g/mol
• Exact Mass: 621.27
• IUPAC Name: N-[3-chloro-4-methyl-5-[[4-(oxan-4-yl)piperazin-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(C2CCOCC2)CC1
• InChI: InChI=1S/C33H40ClN5O5/c1-21-24(19-37-10-12-38(13-11-37)26-8-14-44-15-9-26)17-25(18-28(21)34)35-30(40)6-3-22-2-4-23-20-39(33(43)27(23)16-22)29-5-7-31(41)36-32(29)42/h2,4,16-18,26,29H,3,5-15,19-20H2,1H3,(H,35,40)(H,36,41,42)
• InChIKey: SRPYVYWQLCJJBP-UHFFFAOYSA-N
• XLogP: 3.28
• TPSA: 111.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.17
LogP ≤ 5	3.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-1-yl]methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide (CID 171484491) is N-[3-chloro-4-methyl-5-[[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-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(C2CCOCC2)CC1.

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

The InChIKey is SRPYVYWQLCJJBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40ClN5O5/c1-21-24(19-37-10-12-38(13-11-37)26-8-14-44-15-9-26)17-25(18-28(21)34)35-30(40)6-3-22-2-4-23-20-39(33(43)27(23)16-22)29-5-7-31(41)36-32(29)42/h2,4,16-18,26,29H,3,5-15,19-20H2,1H3,(H,35,40)(H,36,41,42).

What are the key properties of N-[3-chloro-4-methyl-5-[[4-(oxan-4-yl)piperazin-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-(oxan-4-yl)piperazin-1-yl]methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide has a molecular weight of 622.17 g/mol, XLogP of 3.28, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-methyl-5-[[4-(oxan-4-yl)piperazin-1-yl]methyl]phenyl]-3-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanamide is sourced from PubChem (CID 171484491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).