tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate

C36H46N4O4Si — CID 172827043

IUPACtert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCc1c(O[Si](C)(C)C(C)(C)C)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1nc(C)n2-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C36H46N4O4Si/c1-23-32-30(40(24(2)38-32)29-16-15-25(22-37)27-13-11-12-14-28(27)29)21-31(33(23)44-45(9,10)36(6,7)8)42-26-17-19-39(20-18-26)34(41)43-35(3,4)5/h11-16,21,26H,17-20H2,1-10H3
InChIKeyUZZORUXPXBBEIM-UHFFFAOYSA-N
MW626.87 g/mol
LogP8.83
Rot. Bonds5

About tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate (PubChem CID 172827043) has the molecular formula C36H46N4O4Si and a molecular weight of 626.87 g/mol. Its IUPAC name is tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
PubChem CID172827043
Molecular FormulaC36H46N4O4Si
Molecular Weight626.87 g/mol
Exact Mass626.33
IUPAC Nametert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate
SMILESCc1c(O[Si](C)(C)C(C)(C)C)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1nc(C)n2-c1ccc(C#N)c2ccccc12
InChIInChI=1S/C36H46N4O4Si/c1-23-32-30(40(24(2)38-32)29-16-15-25(22-37)27-13-11-12-14-28(27)29)21-31(33(23)44-45(9,10)36(6,7)8)42-26-17-19-39(20-18-26)34(41)43-35(3,4)5/h11-16,21,26H,17-20H2,1-10H3
InChIKeyUZZORUXPXBBEIM-UHFFFAOYSA-N
XLogP8.83
TPSA89.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.87
LogP ≤ 58.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate (CID 172827043) is tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate is Cc1c(O[Si](C)(C)C(C)(C)C)c(OC2CCN(C(=O)OC(C)(C)C)CC2)cc2c1nc(C)n2-c1ccc(C#N)c2ccccc12.
What is the InChIKey of tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is UZZORUXPXBBEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O4Si/c1-23-32-30(40(24(2)38-32)29-16-15-25(22-37)27-13-11-12-14-28(27)29)21-31(33(23)44-45(9,10)36(6,7)8)42-26-17-19-39(20-18-26)34(41)43-35(3,4)5/h11-16,21,26H,17-20H2,1-10H3.
What are the key properties of tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 626.87 g/mol, XLogP of 8.83, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-[tert-butyl(dimethyl)silyl]oxy-3-(4-cyanonaphthalen-1-yl)-2,7-dimethylbenzimidazol-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 172827043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).