2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one

C28H35N5O5Si — CID 23985424

About 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one

2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one (PubChem CID 23985424) has the molecular formula C28H35N5O5Si and a molecular weight of 549.70 g/mol. Its IUPAC name is 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one.

Molecular Properties

• Compound Name: 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one
• PubChem CID: 23985424
• Molecular Formula: C28H35N5O5Si
• Molecular Weight: 549.70 g/mol
• Exact Mass: 549.24
• IUPAC Name: 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one
• SMILES: CO[C@@H]1c2cc(-n3ncc4ccccc4c3=O)ccc2O[C@H](C(CCn2cc(CCO)nn2)[Si](C)(C)O)[C@H]1C
• InChI: InChI=1S/C28H35N5O5Si/c1-18-26(37-2)23-15-21(33-28(35)22-8-6-5-7-19(22)16-29-33)9-10-24(23)38-27(18)25(39(3,4)36)11-13-32-17-20(12-14-34)30-31-32/h5-10,15-18,25-27,34,36H,11-14H2,1-4H3/t18-,25?,26-,27-/m0/s1
• InChIKey: OEKOXXUREKSOSM-NLLZCVTMSA-N
• XLogP: 3.25
• TPSA: 124.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.70
LogP ≤ 5	3.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one?

The IUPAC name of 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one (CID 23985424) is 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one.

What is the SMILES notation for 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one?

The canonical SMILES for 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one is CO[C@@H]1c2cc(-n3ncc4ccccc4c3=O)ccc2O[C@H](C(CCn2cc(CCO)nn2)[Si](C)(C)O)[C@H]1C.

What is the InChIKey of 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one?

The InChIKey is OEKOXXUREKSOSM-NLLZCVTMSA-N. The full InChI is InChI=1S/C28H35N5O5Si/c1-18-26(37-2)23-15-21(33-28(35)22-8-6-5-7-19(22)16-29-33)9-10-24(23)38-27(18)25(39(3,4)36)11-13-32-17-20(12-14-34)30-31-32/h5-10,15-18,25-27,34,36H,11-14H2,1-4H3/t18-,25?,26-,27-/m0/s1.

What are the key properties of 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one?

2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one has a molecular weight of 549.70 g/mol, XLogP of 3.25, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,3S,4S)-2-[1-[hydroxy(dimethyl)silyl]-3-[4-(2-hydroxyethyl)triazol-1-yl]propyl]-4-methoxy-3-methyl-3,4-dihydro-2H-chromen-6-yl]phthalazin-1-one is sourced from PubChem (CID 23985424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).