2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid

C31H36ClN3O8 — CID 69265514

About 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 69265514) has the molecular formula C31H36ClN3O8 and a molecular weight of 614.10 g/mol. Its IUPAC name is 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
• PubChem CID: 69265514
• Molecular Formula: C31H36ClN3O8
• Molecular Weight: 614.10 g/mol
• Exact Mass: 613.22
• IUPAC Name: 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid
• SMILES: N#CCCN(CC(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12)C(=O)CC(O)(CC(=O)O)C(=O)O
• InChI: InChI=1S/C31H36ClN3O8/c32-26-7-6-24(36)15-23(26)14-21(18-34-12-8-31(9-13-34)25-5-2-1-4-22(25)20-43-31)19-35(11-3-10-33)27(37)16-30(42,29(40)41)17-28(38)39/h1-2,4-7,15,21,36,42H,3,8-9,11-14,16-20H2,(H,38,39)(H,40,41)
• InChIKey: VHPZFLSVPBDXRV-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 171.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.10
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?

The IUPAC name of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid (CID 69265514) is 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid.

What is the SMILES notation for 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?

The canonical SMILES for 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid is N#CCCN(CC(Cc1cc(O)ccc1Cl)CN1CCC2(CC1)OCc1ccccc12)C(=O)CC(O)(CC(=O)O)C(=O)O.

What is the InChIKey of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?

The InChIKey is VHPZFLSVPBDXRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClN3O8/c32-26-7-6-24(36)15-23(26)14-21(18-34-12-8-31(9-13-34)25-5-2-1-4-22(25)20-43-31)19-35(11-3-10-33)27(37)16-30(42,29(40)41)17-28(38)39/h1-2,4-7,15,21,36,42H,3,8-9,11-14,16-20H2,(H,38,39)(H,40,41).

What are the key properties of 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid?

2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 614.10 g/mol, XLogP of 3.15, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(2-chloro-5-hydroxyphenyl)methyl]-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropyl]-(2-cyanoethyl)amino]-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 69265514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).