2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one

C30H39N3O5Si — CID 23957671

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

2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (PubChem CID 23957671) has the molecular formula C30H39N3O5Si and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
• PubChem CID: 23957671
• Molecular Formula: C30H39N3O5Si
• Molecular Weight: 549.74 g/mol
• Exact Mass: 549.27
• IUPAC Name: 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
• SMILES: C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@H]1CCc1ccc(-n2ncc3ccccc3c2=O)cc1
• InChI: InChI=1S/C30H39N3O5Si/c1-20-26(38-27(29(20)39(2,3)37)17-28(35)32-16-6-8-24(32)19-34)15-12-21-10-13-23(14-11-21)33-30(36)25-9-5-4-7-22(25)18-31-33/h4-5,7,9-11,13-14,18,20,24,26-27,29,34,37H,6,8,12,15-17,19H2,1-3H3/t20-,24+,26+,27-,29+/m1/s1
• InChIKey: NDYHYDFWLGMJIB-KDOOFGRCSA-N
• XLogP: 3.66
• TPSA: 104.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.74
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
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-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

The IUPAC name of 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (CID 23957671) is 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

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

The canonical SMILES for 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CC(=O)N2CCC[C@H]2CO)O[C@H]1CCc1ccc(-n2ncc3ccccc3c2=O)cc1.

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

The InChIKey is NDYHYDFWLGMJIB-KDOOFGRCSA-N. The full InChI is InChI=1S/C30H39N3O5Si/c1-20-26(38-27(29(20)39(2,3)37)17-28(35)32-16-6-8-24(32)19-34)15-12-21-10-13-23(14-11-21)33-30(36)25-9-5-4-7-22(25)18-31-33/h4-5,7,9-11,13-14,18,20,24,26-27,29,34,37H,6,8,12,15-17,19H2,1-3H3/t20-,24+,26+,27-,29+/m1/s1.

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

2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one has a molecular weight of 549.74 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23957671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).