benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

C23H26N2O3 — CID 171945202

IUPACbenzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccncc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O3/c26-22(13-17-9-11-24-12-10-17)19-14-20-7-4-8-21(15-19)25(20)23(27)28-16-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-16H2
InChIKeyVFHOHIDZQOTYAT-UHFFFAOYSA-N
MW378.47 g/mol
LogP4.16
Rot. Bonds5

About benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171945202) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171945202
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Namebenzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESO=C(Cc1ccncc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C23H26N2O3/c26-22(13-17-9-11-24-12-10-17)19-14-20-7-4-8-21(15-19)25(20)23(27)28-16-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-16H2
InChIKeyVFHOHIDZQOTYAT-UHFFFAOYSA-N
XLogP4.16
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 3-[2-(3-fluoro-4-methylphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948052
benzyl 3-[2-[3-(difluoromethoxy)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949099
benzyl 3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 121186589
benzyl 3-(2-cyclobutylacetyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171938793
benzyl 3-[2-[4-fluoro-3-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942960
benzyl 3-hept-6-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937882
benzyl 3-(3-cyanopropanoyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938175
benzyl 3-dodecanoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948449
benzyl 3-[2-(3-fluoro-5-methoxyphenyl)acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171940882
benzyl 3-dodec-11-enoyl-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171948474
benzyl 3-[2-[2-fluoro-4-(trifluoromethyl)phenyl]acetyl]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171942910
benzyl 3-[2-(3-phenylmethoxyphenyl)acetyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171939428

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171945202) is benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is O=C(Cc1ccncc1)C1CC2CCCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is VFHOHIDZQOTYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3/c26-22(13-17-9-11-24-12-10-17)19-14-20-7-4-8-21(15-19)25(20)23(27)28-16-18-5-2-1-3-6-18/h1-3,5-6,9-12,19-21H,4,7-8,13-16H2.
What are the key properties of benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2-pyridin-4-ylacetyl)-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171945202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).