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

C25H32N2O4Si — CID 23985447

IUPAC2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
SMILESC[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCO)O[C@H]1CCc1ccc(-n2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C25H32N2O4Si/c1-17-22(31-23(14-15-28)24(17)32(2,3)30)13-10-18-8-11-20(12-9-18)27-25(29)21-7-5-4-6-19(21)16-26-27/h4-9,11-12,16-17,22-24,28,30H,10,13-15H2,1-3H3/t17-,22+,23-,24+/m1/s1
InChIKeyFUWYYGFRHHAJCD-GMWXCSQMSA-N
MW452.63 g/mol
LogP3.67
Rot. Bonds7

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

2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (PubChem CID 23985447) has the molecular formula C25H32N2O4Si and a molecular weight of 452.63 g/mol. Its IUPAC name is 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one.

Molecular Properties

Compound Name2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
PubChem CID23985447
Molecular FormulaC25H32N2O4Si
Molecular Weight452.63 g/mol
Exact Mass452.21
IUPAC Name2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
SMILESC[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCO)O[C@H]1CCc1ccc(-n2ncc3ccccc3c2=O)cc1
InChIInChI=1S/C25H32N2O4Si/c1-17-22(31-23(14-15-28)24(17)32(2,3)30)13-10-18-8-11-20(12-9-18)27-25(29)21-7-5-4-6-19(21)16-26-27/h4-9,11-12,16-17,22-24,28,30H,10,13-15H2,1-3H3/t17-,22+,23-,24+/m1/s1
InChIKeyFUWYYGFRHHAJCD-GMWXCSQMSA-N
XLogP3.67
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.63
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-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-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (CID 23985447) is 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-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-hydroxyethyl)-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-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCO)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-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?
The InChIKey is FUWYYGFRHHAJCD-GMWXCSQMSA-N. The full InChI is InChI=1S/C25H32N2O4Si/c1-17-22(31-23(14-15-28)24(17)32(2,3)30)13-10-18-8-11-20(12-9-18)27-25(29)21-7-5-4-6-19(21)16-26-27/h4-9,11-12,16-17,22-24,28,30H,10,13-15H2,1-3H3/t17-,22+,23-,24+/m1/s1.
What are the key properties of 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?
2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-(2-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one has a molecular weight of 452.63 g/mol, XLogP of 3.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-hydroxyethyl)-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23985447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).