(3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

C36H42N2O5 — CID 23817996

About (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23817996) has the molecular formula C36H42N2O5 and a molecular weight of 582.74 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23817996
• Molecular Formula: C36H42N2O5
• Molecular Weight: 582.74 g/mol
• Exact Mass: 582.31
• IUPAC Name: (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc(C(C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5CCCCC5=O)cc43)[C@H]2C)cc1
• InChI: InChI=1S/C36H42N2O5/c1-24-33(35(2,3)26-13-16-28(42-4)17-14-26)31(19-21-39)43-36(24)29-22-27(37-20-9-8-12-32(37)40)15-18-30(29)38(34(36)41)23-25-10-6-5-7-11-25/h5-7,10-11,13-18,22,24,31,33,39H,8-9,12,19-21,23H2,1-4H3/t24-,31+,33-,36+/m0/s1
• InChIKey: WWKYVIMDNORNSQ-DIMAWTTQSA-N
• XLogP: 5.97
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.74
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23817996) is (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc(C(C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4ccccc4)c4ccc(N5CCCCC5=O)cc43)[C@H]2C)cc1.

What is the InChIKey of (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is WWKYVIMDNORNSQ-DIMAWTTQSA-N. The full InChI is InChI=1S/C36H42N2O5/c1-24-33(35(2,3)26-13-16-28(42-4)17-14-26)31(19-21-39)43-36(24)29-22-27(37-20-9-8-12-32(37)40)15-18-30(29)38(34(36)41)23-25-10-6-5-7-11-25/h5-7,10-11,13-18,22,24,31,33,39H,8-9,12,19-21,23H2,1-4H3/t24-,31+,33-,36+/m0/s1.

What are the key properties of (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 582.74 g/mol, XLogP of 5.97, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'R,5'R)-1-benzyl-5'-(2-hydroxyethyl)-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(2-oxopiperidin-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23817996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).