5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one

C33H38N2O3Si — CID 67980463

IUPAC5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)cc1OC[C@@]1(c2ccccc2)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H38N2O3Si/c1-25-30(21-31(36)35(5)34-25)37-24-33(26-15-9-6-10-16-26)22-27(33)23-38-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,27H,22-24H2,1-5H3/t27-,33+/m0/s1
InChIKeyCZORHFYBZUFMPH-VCTRWQRLSA-N
MW538.76 g/mol
LogP5.00
Rot. Bonds9

About 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one

5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one (PubChem CID 67980463) has the molecular formula C33H38N2O3Si and a molecular weight of 538.76 g/mol. Its IUPAC name is 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one.

Molecular Properties

Compound Name5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one
PubChem CID67980463
Molecular FormulaC33H38N2O3Si
Molecular Weight538.76 g/mol
Exact Mass538.27
IUPAC Name5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one
SMILESCc1nn(C)c(=O)cc1OC[C@@]1(c2ccccc2)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C33H38N2O3Si/c1-25-30(21-31(36)35(5)34-25)37-24-33(26-15-9-6-10-16-26)22-27(33)23-38-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,27H,22-24H2,1-5H3/t27-,33+/m0/s1
InChIKeyCZORHFYBZUFMPH-VCTRWQRLSA-N
XLogP5.00
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.76
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one?
The IUPAC name of 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one (CID 67980463) is 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one.
What is the SMILES notation for 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one?
The canonical SMILES for 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one is Cc1nn(C)c(=O)cc1OC[C@@]1(c2ccccc2)C[C@H]1CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one?
The InChIKey is CZORHFYBZUFMPH-VCTRWQRLSA-N. The full InChI is InChI=1S/C33H38N2O3Si/c1-25-30(21-31(36)35(5)34-25)37-24-33(26-15-9-6-10-16-26)22-27(33)23-38-39(32(2,3)4,28-17-11-7-12-18-28)29-19-13-8-14-20-29/h6-21,27H,22-24H2,1-5H3/t27-,33+/m0/s1.
What are the key properties of 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one?
5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one has a molecular weight of 538.76 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1S,2R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-1-phenylcyclopropyl]methoxy]-2,6-dimethylpyridazin-3-one is sourced from PubChem (CID 67980463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).