(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

C39H52ClN3O5Si — CID 66597156

About (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (PubChem CID 66597156) has the molecular formula C39H52ClN3O5Si and a molecular weight of 706.40 g/mol. Its IUPAC name is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

Molecular Properties

• Compound Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• PubChem CID: 66597156
• Molecular Formula: C39H52ClN3O5Si
• Molecular Weight: 706.40 g/mol
• Exact Mass: 705.34
• IUPAC Name: (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate
• SMILES: COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC4CCC(C3)N4C)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C39H52ClN3O5Si/c1-39(2,3)49(6,7)47-25-28-21-33(40)35(24-36(28)46-5)41-37(44)15-11-12-26-16-19-32(27-13-9-8-10-14-27)34(20-26)42-38(45)48-31-22-29-17-18-30(23-31)43(29)4/h8-10,13-14,16,19-21,24,29-31H,11-12,15,17-18,22-23,25H2,1-7H3,(H,41,44)(H,42,45)
• InChIKey: FSKACEGUTGYOFT-UHFFFAOYSA-N
• XLogP: 9.67
• TPSA: 89.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.40
LogP ≤ 5	9.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The IUPAC name of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate (CID 66597156) is (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate.

What is the SMILES notation for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The canonical SMILES for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is COc1cc(NC(=O)CCCc2ccc(-c3ccccc3)c(NC(=O)OC3CC4CCC(C3)N4C)c2)c(Cl)cc1CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

The InChIKey is FSKACEGUTGYOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H52ClN3O5Si/c1-39(2,3)49(6,7)47-25-28-21-33(40)35(24-36(28)46-5)41-37(44)15-11-12-26-16-19-32(27-13-9-8-10-14-27)34(20-26)42-38(45)48-31-22-29-17-18-30(23-31)43(29)4/h8-10,13-14,16,19-21,24,29-31H,11-12,15,17-18,22-23,25H2,1-7H3,(H,41,44)(H,42,45).

What are the key properties of (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate?

(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate has a molecular weight of 706.40 g/mol, XLogP of 9.67, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8-methyl-8-azabicyclo[3.2.1]octan-3-yl) N-[5-[4-[4-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-chloro-5-methoxyanilino]-4-oxobutyl]-2-phenylphenyl]carbamate is sourced from PubChem (CID 66597156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).