tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate

C25H43N3O4Si — CID 175616266

IUPACtert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC(O)c1ccc(N2CC3CC3C2)nc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43N3O4Si/c1-24(2,3)31-23(30)27-14-20(32-33(7,8)25(4,5)6)12-21(29)17-9-10-22(26-13-17)28-15-18-11-19(18)16-28/h9-10,13,18-21,29H,11-12,14-16H2,1-8H3,(H,27,30)
InChIKeyQKCCQRDSCBQMDI-UHFFFAOYSA-N
MW477.72 g/mol
LogP4.88
Rot. Bonds8

About tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate

tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate (PubChem CID 175616266) has the molecular formula C25H43N3O4Si and a molecular weight of 477.72 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate
PubChem CID175616266
Molecular FormulaC25H43N3O4Si
Molecular Weight477.72 g/mol
Exact Mass477.30
IUPAC Nametert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(CC(O)c1ccc(N2CC3CC3C2)nc1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H43N3O4Si/c1-24(2,3)31-23(30)27-14-20(32-33(7,8)25(4,5)6)12-21(29)17-9-10-22(26-13-17)28-15-18-11-19(18)16-28/h9-10,13,18-21,29H,11-12,14-16H2,1-8H3,(H,27,30)
InChIKeyQKCCQRDSCBQMDI-UHFFFAOYSA-N
XLogP4.88
TPSA83.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.72
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate (CID 175616266) is tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate is CC(C)(C)OC(=O)NCC(CC(O)c1ccc(N2CC3CC3C2)nc1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate?
The InChIKey is QKCCQRDSCBQMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N3O4Si/c1-24(2,3)31-23(30)27-14-20(32-33(7,8)25(4,5)6)12-21(29)17-9-10-22(26-13-17)28-15-18-11-19(18)16-28/h9-10,13,18-21,29H,11-12,14-16H2,1-8H3,(H,27,30).
What are the key properties of tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate?
tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate has a molecular weight of 477.72 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(3-azabicyclo[3.1.0]hexan-3-yl)-3-pyridinyl]-2-[tert-butyl(dimethyl)silyl]oxy-4-hydroxybutyl]carbamate is sourced from PubChem (CID 175616266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).