(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

C40H45N3O7 — CID 23986175

About (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one

(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (PubChem CID 23986175) has the molecular formula C40H45N3O7 and a molecular weight of 679.81 g/mol. Its IUPAC name is (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23986175
• Molecular Formula: C40H45N3O7
• Molecular Weight: 679.81 g/mol
• Exact Mass: 679.33
• IUPAC Name: (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one
• SMILES: C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H](C(C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21
• InChI: InChI=1S/C40H45N3O7/c1-6-19-42-31-18-15-27(43-32-11-7-8-12-33(32)49-24-36(43)46)21-30(31)40(38(42)47)25(2)37(39(3,4)26-13-16-29(48-5)17-14-26)34(50-40)22-35(45)41-20-9-10-28(41)23-44/h6-8,11-18,21,25,28,34,37,44H,1,9-10,19-20,22-24H2,2-5H3/t25-,28-,34+,37-,40+/m0/s1
• InChIKey: WUPHCBOJIOUWCC-MRLSIBKTSA-N
• XLogP: 5.48
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.81
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one (CID 23986175) is (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is C=CCN1C(=O)[C@]2(O[C@H](CC(=O)N3CCC[C@H]3CO)[C@@H](C(C)(C)c3ccc(OC)cc3)[C@@H]2C)c2cc(N3C(=O)COc4ccccc43)ccc21.

What is the InChIKey of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

The InChIKey is WUPHCBOJIOUWCC-MRLSIBKTSA-N. The full InChI is InChI=1S/C40H45N3O7/c1-6-19-42-31-18-15-27(43-32-11-7-8-12-33(32)49-24-36(43)46)21-30(31)40(38(42)47)25(2)37(39(3,4)26-13-16-29(48-5)17-14-26)34(50-40)22-35(45)41-20-9-10-28(41)23-44/h6-8,11-18,21,25,28,34,37,44H,1,9-10,19-20,22-24H2,2-5H3/t25-,28-,34+,37-,40+/m0/s1.

What are the key properties of (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one has a molecular weight of 679.81 g/mol, XLogP of 5.48, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,4'R,5'R)-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)-1-prop-2-enylspiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23986175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).