(3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

C31H31ClN4O4 — CID 58985161

About (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide

(3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide (PubChem CID 58985161) has the molecular formula C31H31ClN4O4 and a molecular weight of 559.07 g/mol. Its IUPAC name is (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
• PubChem CID: 58985161
• Molecular Formula: C31H31ClN4O4
• Molecular Weight: 559.07 g/mol
• Exact Mass: 558.20
• IUPAC Name: (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide
• SMILES: O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(-c4cc5ccccc5o4)c3)CC2)C1
• InChI: InChI=1S/C31H31ClN4O4/c32-26-18-24(8-9-27(26)37)33-31(39)23-10-11-34(19-23)20-30(38)36-14-12-35(13-15-36)25-6-3-5-21(16-25)29-17-22-4-1-2-7-28(22)40-29/h1-9,16-18,23,37H,10-15,19-20H2,(H,33,39)/t23-/m1/s1
• InChIKey: DNCJCFUHAPOQOE-HSZRJFAPSA-N
• XLogP: 5.07
• TPSA: 89.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.07
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?

The IUPAC name of (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide (CID 58985161) is (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?

The canonical SMILES for (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide is O=C(Nc1ccc(O)c(Cl)c1)[C@@H]1CCN(CC(=O)N2CCN(c3cccc(-c4cc5ccccc5o4)c3)CC2)C1.

What is the InChIKey of (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?

The InChIKey is DNCJCFUHAPOQOE-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H31ClN4O4/c32-26-18-24(8-9-27(26)37)33-31(39)23-10-11-34(19-23)20-30(38)36-14-12-35(13-15-36)25-6-3-5-21(16-25)29-17-22-4-1-2-7-28(22)40-29/h1-9,16-18,23,37H,10-15,19-20H2,(H,33,39)/t23-/m1/s1.

What are the key properties of (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide?

(3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide has a molecular weight of 559.07 g/mol, XLogP of 5.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[2-[4-[3-(1-benzofuran-2-yl)phenyl]piperazin-1-yl]-2-oxoethyl]-N-(3-chloro-4-hydroxyphenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 58985161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).