methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

C42H50N4O8Si — CID 23872790

About methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate

methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (PubChem CID 23872790) has the molecular formula C42H50N4O8Si and a molecular weight of 766.97 g/mol. Its IUPAC name is methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

Molecular Properties

• Compound Name: methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• PubChem CID: 23872790
• Molecular Formula: C42H50N4O8Si
• Molecular Weight: 766.97 g/mol
• Exact Mass: 766.34
• IUPAC Name: methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate
• SMILES: COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(N3N=C(c4ccccc4)CCC3=O)ccc21
• InChI: InChI=1S/C42H50N4O8Si/c1-27-40(55(3,4)52)36(24-38(49)45-25-30-15-9-8-14-29(30)22-32(45)26-47)54-42(27)33-23-31(46-37(48)20-18-34(43-46)28-12-6-5-7-13-28)17-19-35(33)44(41(42)51)21-11-10-16-39(50)53-2/h5-9,12-15,17,19,23,27,32,36,40,47,52H,10-11,16,18,20-22,24-26H2,1-4H3/t27-,32+,36+,40-,42+/m1/s1
• InChIKey: APFWFTKXZQSJSY-XJLIWUFQSA-N
• XLogP: 5.04
• TPSA: 149.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	766.97
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The IUPAC name of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate (CID 23872790) is methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate.

What is the SMILES notation for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The canonical SMILES for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is COC(=O)CCCCN1C(=O)[C@@]2(O[C@@H](CC(=O)N3Cc4ccccc4C[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(N3N=C(c4ccccc4)CCC3=O)ccc21.

What is the InChIKey of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

The InChIKey is APFWFTKXZQSJSY-XJLIWUFQSA-N. The full InChI is InChI=1S/C42H50N4O8Si/c1-27-40(55(3,4)52)36(24-38(49)45-25-30-15-9-8-14-29(30)22-32(45)26-47)54-42(27)33-23-31(46-37(48)20-18-34(43-46)28-12-6-5-7-13-28)17-19-35(33)44(41(42)51)21-11-10-16-39(50)53-2/h5-9,12-15,17,19,23,27,32,36,40,47,52H,10-11,16,18,20-22,24-26H2,1-4H3/t27-,32+,36+,40-,42+/m1/s1.

What are the key properties of methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate?

methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate has a molecular weight of 766.97 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3'-methyl-2-oxo-5-(6-oxo-3-phenyl-4,5-dihydropyridazin-1-yl)spiro[indole-3,2'-oxolane]-1-yl]pentanoate is sourced from PubChem (CID 23872790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).