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

C38H49N3O5Si — CID 23985481

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

1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one (PubChem CID 23985481) has the molecular formula C38H49N3O5Si and a molecular weight of 655.91 g/mol. Its IUPAC name is 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one.

Molecular Properties

• Compound Name: 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one
• PubChem CID: 23985481
• Molecular Formula: C38H49N3O5Si
• Molecular Weight: 655.91 g/mol
• Exact Mass: 655.34
• IUPAC Name: 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one
• SMILES: COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(N4CCNCC4=O)cc3)O[C@@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1
• InChI: InChI=1S/C38H49N3O5Si/c1-26-34(18-11-27-9-12-30(13-10-27)40-20-19-39-23-37(40)44)46-35(38(26)47(3,4)33-16-14-32(45-2)15-17-33)22-36(43)41-24-29-8-6-5-7-28(29)21-31(41)25-42/h5-10,12-17,26,31,34-35,38-39,42H,11,18-25H2,1-4H3/t26-,31+,34+,35-,38+/m1/s1
• InChIKey: MALCRKDDVCVVGJ-MQPOUJNPSA-N
• XLogP: 4.29
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.91
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one (CID 23985481) is 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one.

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

The canonical SMILES for 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one is COc1ccc([Si](C)(C)[C@H]2[C@H](C)[C@H](CCc3ccc(N4CCNCC4=O)cc3)O[C@@H]2CC(=O)N2Cc3ccccc3C[C@H]2CO)cc1.

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

The InChIKey is MALCRKDDVCVVGJ-MQPOUJNPSA-N. The full InChI is InChI=1S/C38H49N3O5Si/c1-26-34(18-11-27-9-12-30(13-10-27)40-20-19-39-23-37(40)44)46-35(38(26)47(3,4)33-16-14-32(45-2)15-17-33)22-36(43)41-24-29-8-6-5-7-28(29)21-31(41)25-42/h5-10,12-17,26,31,34-35,38-39,42H,11,18-25H2,1-4H3/t26-,31+,34+,35-,38+/m1/s1.

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

1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one has a molecular weight of 655.91 g/mol, XLogP of 4.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[(2S,3R,4S,5R)-5-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-oxoethyl]-4-[(4-methoxyphenyl)-dimethylsilyl]-3-methyloxolan-2-yl]ethyl]phenyl]piperazin-2-one is sourced from PubChem (CID 23985481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).