N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide

C39H48N4O5 — CID 143506532

About N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide

N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide (PubChem CID 143506532) has the molecular formula C39H48N4O5 and a molecular weight of 652.84 g/mol. Its IUPAC name is N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide.

Molecular Properties

• Compound Name: N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide
• PubChem CID: 143506532
• Molecular Formula: C39H48N4O5
• Molecular Weight: 652.84 g/mol
• Exact Mass: 652.36
• IUPAC Name: N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide
• SMILES: COc1ccc(C[C@@H](CCCNC(=O)C2CCCC2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC
• InChI: InChI=1S/C39H48N4O5/c1-27(29-11-5-4-6-12-29)41-21-23-42(24-22-41)33-17-9-16-32-36(33)39(46)43(38(32)45)31(15-10-20-40-37(44)30-13-7-8-14-30)25-28-18-19-34(47-2)35(26-28)48-3/h4-6,9,11-12,16-19,26-27,30-31H,7-8,10,13-15,20-25H2,1-3H3,(H,40,44)/t27-,31-/m1/s1
• InChIKey: DMFOXBIZULVYNF-DLFZDVPBSA-N
• XLogP: 5.88
• TPSA: 91.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.84
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide?

The IUPAC name of N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide (CID 143506532) is N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide.

What is the SMILES notation for N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide?

The canonical SMILES for N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide is COc1ccc(C[C@@H](CCCNC(=O)C2CCCC2)N2C(=O)c3cccc(N4CCN([C@H](C)c5ccccc5)CC4)c3C2=O)cc1OC.

What is the InChIKey of N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide?

The InChIKey is DMFOXBIZULVYNF-DLFZDVPBSA-N. The full InChI is InChI=1S/C39H48N4O5/c1-27(29-11-5-4-6-12-29)41-21-23-42(24-22-41)33-17-9-16-32-36(33)39(46)43(38(32)45)31(15-10-20-40-37(44)30-13-7-8-14-30)25-28-18-19-34(47-2)35(26-28)48-3/h4-6,9,11-12,16-19,26-27,30-31H,7-8,10,13-15,20-25H2,1-3H3,(H,40,44)/t27-,31-/m1/s1.

What are the key properties of N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide?

N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide has a molecular weight of 652.84 g/mol, XLogP of 5.88, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4R)-5-(3,4-dimethoxyphenyl)-4-[1,3-dioxo-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindol-2-yl]pentyl]cyclopentanecarboxamide is sourced from PubChem (CID 143506532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).