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

C40H41BrN4O6Si — CID 23957178

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

(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23957178) has the molecular formula C40H41BrN4O6Si and a molecular weight of 781.78 g/mol. Its IUPAC name is (3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23957178
• Molecular Formula: C40H41BrN4O6Si
• Molecular Weight: 781.78 g/mol
• Exact Mass: 780.20
• IUPAC Name: (3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-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(Cc1ccc(-n3[nH]c4ccccc4c3=O)cc1)c1ccc(Br)cc12
• InChI: InChI=1S/C40H41BrN4O6Si/c1-24-37(52(2,3)50)35(20-36(47)43-22-27-9-5-4-8-26(27)18-30(43)23-46)51-40(24)32-19-28(41)14-17-34(32)44(39(40)49)21-25-12-15-29(16-13-25)45-38(48)31-10-6-7-11-33(31)42-45/h4-17,19,24,30,35,37,42,46,50H,18,20-23H2,1-3H3/t24-,30-,35+,37-,40+/m0/s1
• InChIKey: UDMKQERZWFGIIL-JXWUBXOQSA-N
• XLogP: 5.76
• TPSA: 128.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.78
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one (CID 23957178) is (3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-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(Cc1ccc(-n3[nH]c4ccccc4c3=O)cc1)c1ccc(Br)cc12.

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

The InChIKey is UDMKQERZWFGIIL-JXWUBXOQSA-N. The full InChI is InChI=1S/C40H41BrN4O6Si/c1-24-37(52(2,3)50)35(20-36(47)43-22-27-9-5-4-8-26(27)18-30(43)23-46)51-40(24)32-19-28(41)14-17-34(32)44(39(40)49)21-25-12-15-29(16-13-25)45-38(48)31-10-6-7-11-33(31)42-45/h4-17,19,24,30,35,37,42,46,50H,18,20-23H2,1-3H3/t24-,30-,35+,37-,40+/m0/s1.

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

(3R,3'R,4'S,5'R)-5-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 781.78 g/mol, XLogP of 5.76, 7 rotatable bonds, 3 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-bromo-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-1-[[4-(3-oxo-1H-indazol-2-yl)phenyl]methyl]spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23957178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).