1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide

C23H37N3O3Si — CID 10274400

IUPAC1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide
SMILESCc1ccc(OCC[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)n2cnc(C(N)=O)c2)cc1C
InChIInChI=1S/C23H37N3O3Si/c1-16-9-10-19(13-17(16)2)28-12-11-21(26-14-20(22(24)27)25-15-26)18(3)29-30(7,8)23(4,5)6/h9-10,13-15,18,21H,11-12H2,1-8H3,(H2,24,27)/t18-,21+/m0/s1
InChIKeyDSOJRTGXHSXNBH-GHTZIAJQSA-N
MW431.65 g/mol
LogP5.02
Rot. Bonds9

About 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide (PubChem CID 10274400) has the molecular formula C23H37N3O3Si and a molecular weight of 431.65 g/mol. Its IUPAC name is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide
PubChem CID10274400
Molecular FormulaC23H37N3O3Si
Molecular Weight431.65 g/mol
Exact Mass431.26
IUPAC Name1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide
SMILESCc1ccc(OCC[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)n2cnc(C(N)=O)c2)cc1C
InChIInChI=1S/C23H37N3O3Si/c1-16-9-10-19(13-17(16)2)28-12-11-21(26-14-20(22(24)27)25-15-26)18(3)29-30(7,8)23(4,5)6/h9-10,13-15,18,21H,11-12H2,1-8H3,(H2,24,27)/t18-,21+/m0/s1
InChIKeyDSOJRTGXHSXNBH-GHTZIAJQSA-N
XLogP5.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.65
LogP ≤ 55.02
H-Bond Donors ≤ 51
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 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide (CID 10274400) is 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide is Cc1ccc(OCC[C@H]([C@H](C)O[Si](C)(C)C(C)(C)C)n2cnc(C(N)=O)c2)cc1C.
What is the InChIKey of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
The InChIKey is DSOJRTGXHSXNBH-GHTZIAJQSA-N. The full InChI is InChI=1S/C23H37N3O3Si/c1-16-9-10-19(13-17(16)2)28-12-11-21(26-14-20(22(24)27)25-15-26)18(3)29-30(7,8)23(4,5)6/h9-10,13-15,18,21H,11-12H2,1-8H3,(H2,24,27)/t18-,21+/m0/s1.
What are the key properties of 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide has a molecular weight of 431.65 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-4-[tert-butyl(dimethyl)silyl]oxy-1-(3,4-dimethylphenoxy)pentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10274400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).