tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C36H39NO3S — CID 140502170

IUPACtert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(OCc1ccc3ccccc3c1)C(c1ccc(CSc3ccccc3)cc1)C2
InChIInChI=1S/C36H39NO3S/c1-36(2,3)40-35(38)37-30-19-20-33(37)34(39-23-26-15-16-27-9-7-8-10-29(27)21-26)32(22-30)28-17-13-25(14-18-28)24-41-31-11-5-4-6-12-31/h4-18,21,30,32-34H,19-20,22-24H2,1-3H3
InChIKeyAMJCWOPOQISZLE-UHFFFAOYSA-N
MW565.78 g/mol
LogP8.97
Rot. Bonds7

About tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 140502170) has the molecular formula C36H39NO3S and a molecular weight of 565.78 g/mol. Its IUPAC name is tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID140502170
Molecular FormulaC36H39NO3S
Molecular Weight565.78 g/mol
Exact Mass565.27
IUPAC Nametert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C2CCC1C(OCc1ccc3ccccc3c1)C(c1ccc(CSc3ccccc3)cc1)C2
InChIInChI=1S/C36H39NO3S/c1-36(2,3)40-35(38)37-30-19-20-33(37)34(39-23-26-15-16-27-9-7-8-10-29(27)21-26)32(22-30)28-17-13-25(14-18-28)24-41-31-11-5-4-6-12-31/h4-18,21,30,32-34H,19-20,22-24H2,1-3H3
InChIKeyAMJCWOPOQISZLE-UHFFFAOYSA-N
XLogP8.97
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.78
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 140502170) is tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(OCc1ccc3ccccc3c1)C(c1ccc(CSc3ccccc3)cc1)C2.
What is the InChIKey of tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is AMJCWOPOQISZLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO3S/c1-36(2,3)40-35(38)37-30-19-20-33(37)34(39-23-26-15-16-27-9-7-8-10-29(27)21-26)32(22-30)28-17-13-25(14-18-28)24-41-31-11-5-4-6-12-31/h4-18,21,30,32-34H,19-20,22-24H2,1-3H3.
What are the key properties of tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 565.78 g/mol, XLogP of 8.97, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(naphthalen-2-ylmethoxy)-3-[4-(phenylsulfanylmethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 140502170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).