(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C37H45N3O7Si — CID 23873175

About (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23873175) has the molecular formula C37H45N3O7Si and a molecular weight of 671.87 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23873175
• Molecular Formula: C37H45N3O7Si
• Molecular Weight: 671.87 g/mol
• Exact Mass: 671.30
• IUPAC Name: (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCCCC5=O)c4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1
• InChI: InChI=1S/C37H45N3O7Si/c1-25-35(48(3,4)30-16-14-29(46-2)15-17-30)33(19-21-41)47-37(25)31-23-28(40(44)45)13-18-32(31)39(36(37)43)24-26-10-9-11-27(22-26)38-20-8-6-5-7-12-34(38)42/h9-11,13-18,22-23,25,33,35,41H,5-8,12,19-21,24H2,1-4H3/t25-,33+,35-,37+/m0/s1
• InChIKey: KVWPIRFUAMHGQR-YYCXIPOFSA-N
• XLogP: 6.05
• TPSA: 122.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.87
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23873175) is (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](CCO)O[C@]3(C(=O)N(Cc4cccc(N5CCCCCCC5=O)c4)c4ccc([N+](=O)[O-])cc43)[C@H]2C)cc1.

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

The InChIKey is KVWPIRFUAMHGQR-YYCXIPOFSA-N. The full InChI is InChI=1S/C37H45N3O7Si/c1-25-35(48(3,4)30-16-14-29(46-2)15-17-30)33(19-21-41)47-37(25)31-23-28(40(44)45)13-18-32(31)39(36(37)43)24-26-10-9-11-27(22-26)38-20-8-6-5-7-12-34(38)42/h9-11,13-18,22-23,25,33,35,41H,5-8,12,19-21,24H2,1-4H3/t25-,33+,35-,37+/m0/s1.

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

(3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 671.87 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-5'-(2-hydroxyethyl)-4'-[(4-methoxyphenyl)-dimethylsilyl]-3'-methyl-5-nitro-1-[[3-(2-oxoazocan-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23873175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).