(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one

C39H41FN4O8Si — CID 23957434

About (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23957434) has the molecular formula C39H41FN4O8Si and a molecular weight of 740.86 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23957434
• Molecular Formula: C39H41FN4O8Si
• Molecular Weight: 740.86 g/mol
• Exact Mass: 740.27
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1cccn(-c2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc([N+](=O)[O-])ccc43)c2)c1=O
• InChI: InChI=1S/C39H41FN4O8Si/c1-24-36(53(3,4)40)34(20-35(46)42-22-27-11-6-5-10-26(27)18-30(42)23-45)52-39(24)31-19-29(44(49)50)14-15-32(31)43(38(39)48)21-25-9-7-12-28(17-25)41-16-8-13-33(51-2)37(41)47/h5-17,19,24,30,34,36,45H,18,20-23H2,1-4H3/t24-,30+,34+,36-,39+/m1/s1
• InChIKey: PUNWUYAMMXSUHT-CAKXOKRYSA-N
• XLogP: 5.41
• TPSA: 144.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	740.86
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23957434) is (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is COc1cccn(-c2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5Cc6ccccc6C[C@H]5CO)[C@H]([Si](C)(C)F)[C@H]4C)c4cc([N+](=O)[O-])ccc43)c2)c1=O.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The InChIKey is PUNWUYAMMXSUHT-CAKXOKRYSA-N. The full InChI is InChI=1S/C39H41FN4O8Si/c1-24-36(53(3,4)40)34(20-35(46)42-22-27-11-6-5-10-26(27)18-30(42)23-45)52-39(24)31-19-29(44(49)50)14-15-32(31)43(38(39)48)21-25-9-7-12-28(17-25)41-16-8-13-33(51-2)37(41)47/h5-17,19,24,30,34,36,45H,18,20-23H2,1-4H3/t24-,30+,34+,36-,39+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 740.86 g/mol, XLogP of 5.41, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[fluoro(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23957434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).