methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate

C21H22N2O4 — CID 121186374

IUPACmethyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C3CCC2CC(Oc2ccncc2)C3)cc1
InChIInChI=1S/C21H22N2O4/c1-26-21(25)15-4-2-14(3-5-15)20(24)23-16-6-7-17(23)13-19(12-16)27-18-8-10-22-11-9-18/h2-5,8-11,16-17,19H,6-7,12-13H2,1H3
InChIKeyDIQBBRSARXOHEA-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.08
Rot. Bonds4

About methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate

methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate (PubChem CID 121186374) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate
PubChem CID121186374
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Namemethyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)N2C3CCC2CC(Oc2ccncc2)C3)cc1
InChIInChI=1S/C21H22N2O4/c1-26-21(25)15-4-2-14(3-5-15)20(24)23-16-6-7-17(23)13-19(12-16)27-18-8-10-22-11-9-18/h2-5,8-11,16-17,19H,6-7,12-13H2,1H3
InChIKeyDIQBBRSARXOHEA-UHFFFAOYSA-N
XLogP3.08
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate with MolForge

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Related Compounds

(4-tert-butylphenyl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186547
(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-[4-(trifluoromethyl)phenyl]methanone
CID 121186393
[3,5-bis(trifluoromethyl)phenyl]-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186625
(2-chlorophenyl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186471
(4-fluorophenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121185870
(4-bromophenyl)-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186056
(3,5-dimethyl-1,2-oxazol-4-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186495
(4-bromothiophen-2-yl)-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186612
isoquinolin-1-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186611
1-benzofuran-2-yl-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)methanone
CID 121186348
N-[2-oxo-2-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethyl]benzamide
CID 121186509
3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186664

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate?
The IUPAC name of methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate (CID 121186374) is methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate.
What is the SMILES notation for methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate?
The canonical SMILES for methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate is COC(=O)c1ccc(C(=O)N2C3CCC2CC(Oc2ccncc2)C3)cc1.
What is the InChIKey of methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate?
The InChIKey is DIQBBRSARXOHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-26-21(25)15-4-2-14(3-5-15)20(24)23-16-6-7-17(23)13-19(12-16)27-18-8-10-22-11-9-18/h2-5,8-11,16-17,19H,6-7,12-13H2,1H3.
What are the key properties of methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate?
methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate has a molecular weight of 366.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate is sourced from PubChem (CID 121186374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).