2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one

C42H47N3O5Si — CID 23985532

About 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one

2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (PubChem CID 23985532) has the molecular formula C42H47N3O5Si and a molecular weight of 701.94 g/mol. Its IUPAC name is 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
• PubChem CID: 23985532
• Molecular Formula: C42H47N3O5Si
• Molecular Weight: 701.94 g/mol
• Exact Mass: 701.33
• IUPAC Name: 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
• SMILES: COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(-n4ncc5ccccc5c4=O)c3)O[C@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1
• InChI: InChI=1S/C42H47N3O5Si/c1-28-38(21-16-29-10-9-14-33(22-29)45-42(48)37-15-8-7-12-31(37)25-43-45)50-39(41(28)51(3,4)36-19-17-35(49-2)18-20-36)24-40(47)44-26-32-13-6-5-11-30(32)23-34(44)27-46/h5-15,17-20,22,25,28,34,38-39,41,46H,16,21,23-24,26-27H2,1-4H3/t28-,34-,38+,39-,41+/m0/s1
• InChIKey: VQVRJWVMNMCGQE-QPXNZWSXSA-N
• XLogP: 6.05
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.94
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

The IUPAC name of 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (CID 23985532) is 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

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

The canonical SMILES for 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is COc1ccc([Si](C)(C)[C@@H]2[C@@H](C)[C@@H](CCc3cccc(-n4ncc5ccccc5c4=O)c3)O[C@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1.

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

The InChIKey is VQVRJWVMNMCGQE-QPXNZWSXSA-N. The full InChI is InChI=1S/C42H47N3O5Si/c1-28-38(21-16-29-10-9-14-33(22-29)45-42(48)37-15-8-7-12-31(37)25-43-45)50-39(41(28)51(3,4)36-19-17-35(49-2)18-20-36)24-40(47)44-26-32-13-6-5-11-30(32)23-34(44)27-46/h5-15,17-20,22,25,28,34,38-39,41,46H,16,21,23-24,26-27H2,1-4H3/t28-,34-,38+,39-,41+/m0/s1.

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

2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one has a molecular weight of 701.94 g/mol, XLogP of 6.05, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-[(2R,3S,4R,5S)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23985532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).