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

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

2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (PubChem CID 23901805) has the molecular formula C29H37N5O4Si and a molecular weight of 547.73 g/mol. Its IUPAC name is 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
PubChem CID	23901805
Molecular Formula	C29H37N5O4Si
Molecular Weight	547.73 g/mol
Exact Mass	547.26
IUPAC Name	2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one
SMILES	C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(CCO)nn2)O[C@H]1CCc1ccc(-n2ncc3ccccc3c2=O)cc1
InChI	InChI=1S/C29H37N5O4Si/c1-20-26(38-27(28(20)39(2,3)37)14-16-33-19-23(15-17-35)31-32-33)13-10-21-8-11-24(12-9-21)34-29(36)25-7-5-4-6-22(25)18-30-34/h4-9,11-12,18-20,26-28,35,37H,10,13-17H2,1-3H3/t20-,26+,27-,28+/m1/s1
InChIKey	OLIILCNRXBWIES-TZQPNWGHSA-N
XLogP	3.51
TPSA	115.29 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	10
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.73
LogP ≤ 5	3.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one (CID 23901805) is 2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is C[C@H]1[C@H]([Si](C)(C)O)[C@@H](CCn2cc(CCO)nn2)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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one?

The InChIKey is OLIILCNRXBWIES-TZQPNWGHSA-N. The full InChI is InChI=1S/C29H37N5O4Si/c1-20-26(38-27(28(20)39(2,3)37)14-16-33-19-23(15-17-35)31-32-33)13-10-21-8-11-24(12-9-21)34-29(36)25-7-5-4-6-22(25)18-30-34/h4-9,11-12,18-20,26-28,35,37H,10,13-17H2,1-3H3/t20-,26+,27-,28+/m1/s1.

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

2-[4-[2-[(2S,3R,4S,5R)-4-[hydroxy(dimethyl)silyl]-5-[2-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one has a molecular weight of 547.73 g/mol, XLogP of 3.51, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-[4-(2-hydroxyethyl)triazol-1-yl]ethyl]-3-methyloxolan-2-yl]ethyl]phenyl]phthalazin-1-one is sourced from PubChem (CID 23901805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).