1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide

C25H34BrN3O3Si — CID 10186857

IUPAC1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1ccc2cc(Br)ccc2c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C25H34BrN3O3Si/c1-17(32-33(5,6)25(2,3)4)23(29-15-22(24(27)30)28-16-29)11-12-31-21-10-8-18-13-20(26)9-7-19(18)14-21/h7-10,13-17,23H,11-12H2,1-6H3,(H2,27,30)/t17-,23+/m0/s1
InChIKeyZJPOHYKHDZDEDV-GAJHUEQPSA-N
MW532.56 g/mol
LogP6.32
Rot. Bonds9

About 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide

1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide (PubChem CID 10186857) has the molecular formula C25H34BrN3O3Si and a molecular weight of 532.56 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide.

Molecular Properties

Compound Name1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide
PubChem CID10186857
Molecular FormulaC25H34BrN3O3Si
Molecular Weight532.56 g/mol
Exact Mass531.16
IUPAC Name1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide
SMILESC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1ccc2cc(Br)ccc2c1)n1cnc(C(N)=O)c1
InChIInChI=1S/C25H34BrN3O3Si/c1-17(32-33(5,6)25(2,3)4)23(29-15-22(24(27)30)28-16-29)11-12-31-21-10-8-18-13-20(26)9-7-19(18)14-21/h7-10,13-17,23H,11-12H2,1-6H3,(H2,27,30)/t17-,23+/m0/s1
InChIKeyZJPOHYKHDZDEDV-GAJHUEQPSA-N
XLogP6.32
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 56.32
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)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide?
The IUPAC name of 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide (CID 10186857) is 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide.
What is the SMILES notation for 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide?
The canonical SMILES for 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide is C[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCOc1ccc2cc(Br)ccc2c1)n1cnc(C(N)=O)c1.
What is the InChIKey of 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide?
The InChIKey is ZJPOHYKHDZDEDV-GAJHUEQPSA-N. The full InChI is InChI=1S/C25H34BrN3O3Si/c1-17(32-33(5,6)25(2,3)4)23(29-15-22(24(27)30)28-16-29)11-12-31-21-10-8-18-13-20(26)9-7-19(18)14-21/h7-10,13-17,23H,11-12H2,1-6H3,(H2,27,30)/t17-,23+/m0/s1.
What are the key properties of 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide?
1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide has a molecular weight of 532.56 g/mol, XLogP of 6.32, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-1-(6-bromonaphthalen-2-yl)oxy-4-[tert-butyl(dimethyl)silyl]oxypentan-3-yl]imidazole-4-carboxamide is sourced from PubChem (CID 10186857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).