2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one

C34H41N3O5Si — CID 23929922

About 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one

2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one (PubChem CID 23929922) has the molecular formula C34H41N3O5Si and a molecular weight of 599.80 g/mol. Its IUPAC name is 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one.

Molecular Properties

• Compound Name: 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
• PubChem CID: 23929922
• Molecular Formula: C34H41N3O5Si
• Molecular Weight: 599.80 g/mol
• Exact Mass: 599.28
• IUPAC Name: 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one
• SMILES: C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@H]1CCc1ccc(-n2[nH]c3ccccc3c2=O)cc1
• InChI: InChI=1S/C34H41N3O5Si/c1-22-30(17-14-23-12-15-26(16-13-23)37-34(40)28-10-6-7-11-29(28)35-37)42-31(33(22)43(2,3)41)19-32(39)36-20-25-9-5-4-8-24(25)18-27(36)21-38/h4-13,15-16,22,27,30-31,33,35,38,41H,14,17-21H2,1-3H3/t22-,27-,30+,31-,33+/m0/s1
• InChIKey: CUNZQIIUSGDLOB-FRUOOSSXSA-N
• XLogP: 4.56
• TPSA: 107.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.80
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?

The IUPAC name of 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one (CID 23929922) is 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one.

What is the SMILES notation for 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?

The canonical SMILES for 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one is C[C@@H]1[C@@H]([Si](C)(C)O)[C@H](CC(=O)N2Cc3ccccc3C[C@H]2CO)O[C@@H]1CCc1ccc(-n2[nH]c3ccccc3c2=O)cc1.

What is the InChIKey of 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?

The InChIKey is CUNZQIIUSGDLOB-FRUOOSSXSA-N. The full InChI is InChI=1S/C34H41N3O5Si/c1-22-30(17-14-23-12-15-26(16-13-23)37-34(40)28-10-6-7-11-29(28)35-37)42-31(33(22)43(2,3)41)19-32(39)36-20-25-9-5-4-8-24(25)18-27(36)21-38/h4-13,15-16,22,27,30-31,33,35,38,41H,14,17-21H2,1-3H3/t22-,27-,30+,31-,33+/m0/s1.

What are the key properties of 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one?

2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one has a molecular weight of 599.80 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2R,3S,4R,5S)-4-[hydroxy(dimethyl)silyl]-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]-1H-indazol-3-one is sourced from PubChem (CID 23929922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).