(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one

C38H35N5O5 — CID 23789124

About (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one

(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23789124) has the molecular formula C38H35N5O5 and a molecular weight of 641.73 g/mol. Its IUPAC name is (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23789124
• Molecular Formula: C38H35N5O5
• Molecular Weight: 641.73 g/mol
• Exact Mass: 641.26
• IUPAC Name: (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1C[C@@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)COc4ccccc43)cc12
• InChI: InChI=1S/C38H35N5O5/c1-25-20-29(18-19-41-23-31(39-40-41)36(45)27-12-6-3-7-13-27)48-38(25)30-21-28(43-33-14-8-9-15-34(33)47-24-35(43)44)16-17-32(30)42(37(38)46)22-26-10-4-2-5-11-26/h2-17,21,23,25,29,36,45H,18-20,22,24H2,1H3/t25-,29+,36+,38+/m0/s1
• InChIKey: KGDUBLRSDZZGIE-JZUANTAQSA-N
• XLogP: 5.67
• TPSA: 110.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.73
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23789124) is (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is C[C@H]1C[C@@H](CCn2cc([C@H](O)c3ccccc3)nn2)O[C@]12C(=O)N(Cc1ccccc1)c1ccc(N3C(=O)COc4ccccc43)cc12.

What is the InChIKey of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is KGDUBLRSDZZGIE-JZUANTAQSA-N. The full InChI is InChI=1S/C38H35N5O5/c1-25-20-29(18-19-41-23-31(39-40-41)36(45)27-12-6-3-7-13-27)48-38(25)30-21-28(43-33-14-8-9-15-34(33)47-24-35(43)44)16-17-32(30)42(37(38)46)22-26-10-4-2-5-11-26/h2-17,21,23,25,29,36,45H,18-20,22,24H2,1H3/t25-,29+,36+,38+/m0/s1.

What are the key properties of (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one?

(3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 641.73 g/mol, XLogP of 5.67, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'S,5'S)-1-benzyl-5'-[2-[4-[(R)-hydroxy(phenyl)methyl]triazol-1-yl]ethyl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23789124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).