(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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one

C43H51FN4O6Si — CID 23984707

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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23984707) has the molecular formula C43H51FN4O6Si and a molecular weight of 766.99 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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23984707
• Molecular Formula: C43H51FN4O6Si
• Molecular Weight: 766.99 g/mol
• Exact Mass: 766.36
• 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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1cccc(N3CCCCC3=O)c1)c1ccc(N3CCCCC3=O)cc12
• InChI: InChI=1S/C43H51FN4O6Si/c1-28-41(55(2,3)44)37(24-40(52)47-26-31-13-5-4-12-30(31)22-34(47)27-49)54-43(28)35-23-33(46-20-9-7-16-39(46)51)17-18-36(35)48(42(43)53)25-29-11-10-14-32(21-29)45-19-8-6-15-38(45)50/h4-5,10-14,17-18,21,23,28,34,37,41,49H,6-9,15-16,19-20,22,24-27H2,1-3H3/t28-,34+,37+,41-,43+/m1/s1
• InChIKey: KGEBBBMDFXXASB-VFBLGPFZSA-N
• XLogP: 6.38
• TPSA: 110.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.99
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', '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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23984707) 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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is C[C@@H]1[C@@H]([Si](C)(C)F)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@]12C(=O)N(Cc1cccc(N3CCCCC3=O)c1)c1ccc(N3CCCCC3=O)cc12.

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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one?

The InChIKey is KGEBBBMDFXXASB-VFBLGPFZSA-N. The full InChI is InChI=1S/C43H51FN4O6Si/c1-28-41(55(2,3)44)37(24-40(52)47-26-31-13-5-4-12-30(31)22-34(47)27-49)54-43(28)35-23-33(46-20-9-7-16-39(46)51)17-18-36(35)48(42(43)53)25-29-11-10-14-32(21-29)45-19-8-6-15-38(45)50/h4-5,10-14,17-18,21,23,28,34,37,41,49H,6-9,15-16,19-20,22,24-27H2,1-3H3/t28-,34+,37+,41-,43+/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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 766.99 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 6 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]-3'-methyl-5-(2-oxopiperidin-1-yl)-1-[[3-(2-oxopiperidin-1-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23984707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).