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

C43H45N5O6 — CID 23789144

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

(3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23789144) has the molecular formula C43H45N5O6 and a molecular weight of 727.86 g/mol. Its IUPAC name is (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23789144
• Molecular Formula: C43H45N5O6
• Molecular Weight: 727.86 g/mol
• Exact Mass: 727.34
• IUPAC Name: (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc(C(C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)COc6ccccc65)cc43)[C@@H]2C)cc1
• InChI: InChI=1S/C43H45N5O6/c1-28-40(42(2,3)30-14-17-33(52-4)18-15-30)38(20-22-46-26-31(21-23-49)44-45-46)54-43(28)34-24-32(48-36-12-8-9-13-37(36)53-27-39(48)50)16-19-35(34)47(41(43)51)25-29-10-6-5-7-11-29/h5-19,24,26,28,38,40,49H,20-23,25,27H2,1-4H3/t28-,38+,40-,43+/m1/s1
• InChIKey: YFSDCBBLVPUKSH-GYRDBHSJSA-N
• XLogP: 6.34
• TPSA: 119.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	727.86
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23789144) is (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is COc1ccc(C(C)(C)[C@H]2[C@H](CCn3cc(CCO)nn3)O[C@@]3(C(=O)N(Cc4ccccc4)c4ccc(N5C(=O)COc6ccccc65)cc43)[C@@H]2C)cc1.

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

The InChIKey is YFSDCBBLVPUKSH-GYRDBHSJSA-N. The full InChI is InChI=1S/C43H45N5O6/c1-28-40(42(2,3)30-14-17-33(52-4)18-15-30)38(20-22-46-26-31(21-23-49)44-45-46)54-43(28)34-24-32(48-36-12-8-9-13-37(36)53-27-39(48)50)16-19-35(34)47(41(43)51)25-29-10-6-5-7-11-29/h5-19,24,26,28,38,40,49H,20-23,25,27H2,1-4H3/t28-,38+,40-,43+/m1/s1.

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

(3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 727.86 g/mol, XLogP of 6.34, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'R,4'S,5'S)-1-benzyl-5'-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-4'-[2-(4-methoxyphenyl)propan-2-yl]-3'-methyl-5-(3-oxo-1,4-benzoxazin-4-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23789144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).