(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C37H43N5O8Si — CID 23985000

About (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23985000) has the molecular formula C37H43N5O8Si and a molecular weight of 713.86 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23985000
• Molecular Formula: C37H43N5O8Si
• Molecular Weight: 713.86 g/mol
• Exact Mass: 713.29
• IUPAC Name: (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3CCNCC3=O)c1)c1ccc([N+](=O)[O-])cc12
• InChI: InChI=1S/C37H43N5O8Si/c1-23-35(51(2,3)49)32(18-33(44)40-21-26-9-5-4-8-25(26)16-29(40)22-43)50-37(23)30-17-28(42(47)48)11-12-31(30)41(36(37)46)20-24-7-6-10-27(15-24)39-14-13-38-19-34(39)45/h4-12,15,17,23,29,32,35,38,43,49H,13-14,16,18-22H2,1-3H3/t23-,29-,32+,35-,37+/m0/s1
• InChIKey: QZBPJTXAMAXBJW-NBDAFDIGSA-N
• XLogP: 3.21
• TPSA: 165.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	713.86
LogP ≤ 5	3.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

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)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23985000) is (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@]12C(=O)N(Cc1cccc(N3CCNCC3=O)c1)c1ccc([N+](=O)[O-])cc12.

What is the InChIKey of (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is QZBPJTXAMAXBJW-NBDAFDIGSA-N. The full InChI is InChI=1S/C37H43N5O8Si/c1-23-35(51(2,3)49)32(18-33(44)40-21-26-9-5-4-8-25(26)16-29(40)22-43)50-37(23)30-17-28(42(47)48)11-12-31(30)41(36(37)46)20-24-7-6-10-27(15-24)39-14-13-38-19-34(39)45/h4-12,15,17,23,29,32,35,38,43,49H,13-14,16,18-22H2,1-3H3/t23-,29-,32+,35-,37+/m0/s1.

What are the key properties of (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

(3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 713.86 g/mol, XLogP of 3.21, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,3'R,4'S,5'R)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-5-nitro-1-[[3-(2-oxopiperazin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23985000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).