benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

C26H27NO3 — CID 171956442

IUPACbenzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1ccc3ccccc3c1)C2
InChIInChI=1S/C26H27NO3/c28-25(30-18-19-7-2-1-3-8-19)27-23-11-6-12-24(27)17-26(29,16-23)22-14-13-20-9-4-5-10-21(20)15-22/h1-5,7-10,13-15,23-24,29H,6,11-12,16-18H2
InChIKeyDJDWVTRNZZSGDI-UHFFFAOYSA-N
MW401.51 g/mol
LogP5.38
Rot. Bonds3

About benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171956442) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171956442
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namebenzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1ccc3ccccc3c1)C2
InChIInChI=1S/C26H27NO3/c28-25(30-18-19-7-2-1-3-8-19)27-23-11-6-12-24(27)17-26(29,16-23)22-14-13-20-9-4-5-10-21(20)15-22/h1-5,7-10,13-15,23-24,29H,6,11-12,16-18H2
InChIKeyDJDWVTRNZZSGDI-UHFFFAOYSA-N
XLogP5.38
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.51
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 7-hydroxy-7-naphthalen-2-yl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956451
ethyl (1S,5R)-3-hydroxy-3-naphthalen-2-yl-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 25132527
benzyl 3-hydroxy-3-(3,4,5-trifluorophenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962455
benzyl 3-(9H-fluoren-2-yl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171953531
benzyl 3-hydroxy-3-(4-propylphenyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171962060
benzyl 3-hydroxy-3-(5-methyl-3-pyridinyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171964585
benzyl 3-hydroxy-3-(1-methylindazol-6-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171956361
benzyl 3-hydroxy-3-[3-methoxy-4-(trifluoromethyl)phenyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171956966
benzyl 3-hydroxy-3-(2-methoxynaphthalen-1-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171957413
benzyl 3-(3-ethylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171958647
benzyl 3-hydroxy-3-imidazo[1,2-a]pyridin-7-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171959909
benzyl 3-(3-fluoro-4-methylphenyl)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171959111

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171956442) is benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(OCc1ccccc1)N1C2CCCC1CC(O)(c1ccc3ccccc3c1)C2.
What is the InChIKey of benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DJDWVTRNZZSGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO3/c28-25(30-18-19-7-2-1-3-8-19)27-23-11-6-12-24(27)17-26(29,16-23)22-14-13-20-9-4-5-10-21(20)15-22/h1-5,7-10,13-15,23-24,29H,6,11-12,16-18H2.
What are the key properties of benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxy-3-naphthalen-2-yl-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171956442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).