2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

C36H39NO5 — CID 22126580

IUPAC2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(COCc1ccc(C2CC3CCC(C2OCc2ccc4ccccc4c2)N3C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C36H39NO5/c1-25(41-23-26-7-3-2-4-8-26)21-40-22-27-11-15-30(16-12-27)33-20-32-17-18-34(37(32)36(38)39)35(33)42-24-28-13-14-29-9-5-6-10-31(29)19-28/h2-16,19,25,32-35H,17-18,20-24H2,1H3,(H,38,39)
InChIKeyTTYOWQWQECZULP-UHFFFAOYSA-N
MW565.71 g/mol
LogP7.55
Rot. Bonds11

About 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid

2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 22126580) has the molecular formula C36H39NO5 and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID22126580
Molecular FormulaC36H39NO5
Molecular Weight565.71 g/mol
Exact Mass565.28
IUPAC Name2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCC(COCc1ccc(C2CC3CCC(C2OCc2ccc4ccccc4c2)N3C(=O)O)cc1)OCc1ccccc1
InChIInChI=1S/C36H39NO5/c1-25(41-23-26-7-3-2-4-8-26)21-40-22-27-11-15-30(16-12-27)33-20-32-17-18-34(37(32)36(38)39)35(33)42-24-28-13-14-29-9-5-6-10-31(29)19-28/h2-16,19,25,32-35H,17-18,20-24H2,1H3,(H,38,39)
InChIKeyTTYOWQWQECZULP-UHFFFAOYSA-N
XLogP7.55
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid 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 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 22126580) is 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is CC(COCc1ccc(C2CC3CCC(C2OCc2ccc4ccccc4c2)N3C(=O)O)cc1)OCc1ccccc1.
What is the InChIKey of 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is TTYOWQWQECZULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39NO5/c1-25(41-23-26-7-3-2-4-8-26)21-40-22-27-11-15-30(16-12-27)33-20-32-17-18-34(37(32)36(38)39)35(33)42-24-28-13-14-29-9-5-6-10-31(29)19-28/h2-16,19,25,32-35H,17-18,20-24H2,1H3,(H,38,39).
What are the key properties of 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid?
2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 565.71 g/mol, XLogP of 7.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-2-ylmethoxy)-3-[4-(2-phenylmethoxypropoxymethyl)phenyl]-8-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 22126580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).