(3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

C24H24N4O4 — CID 67069928

IUPAC(3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESO=[N+]([O-])c1cc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H24N4O4/c29-28(30)21-12-19(6-7-22(21)31-16-17-4-2-1-3-5-17)20-13-25-24(26-14-20)32-23-15-27-10-8-18(23)9-11-27/h1-7,12-14,18,23H,8-11,15-16H2/t23-/m0/s1
InChIKeyHLOSYDKWWPUCJS-QHCPKHFHSA-N
MW432.48 g/mol
LogP4.10
Rot. Bonds7

About (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane

(3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (PubChem CID 67069928) has the molecular formula C24H24N4O4 and a molecular weight of 432.48 g/mol. Its IUPAC name is (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name(3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
PubChem CID67069928
Molecular FormulaC24H24N4O4
Molecular Weight432.48 g/mol
Exact Mass432.18
IUPAC Name(3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane
SMILESO=[N+]([O-])c1cc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)ccc1OCc1ccccc1
InChIInChI=1S/C24H24N4O4/c29-28(30)21-12-19(6-7-22(21)31-16-17-4-2-1-3-5-17)20-13-25-24(26-14-20)32-23-15-27-10-8-18(23)9-11-27/h1-7,12-14,18,23H,8-11,15-16H2/t23-/m0/s1
InChIKeyHLOSYDKWWPUCJS-QHCPKHFHSA-N
XLogP4.10
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 10884015
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CID 121352748
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CID 47982784
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CID 101442615
CID 101442615
CID 11290695
CID 11290695
CID 20828540
CID 20828540
CID 21111304
CID 21111304
CID 21270848
CID 21270848
CID 22416329
CID 22416329
CID 57632430
CID 57632430
CID 57632565
CID 57632565

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The IUPAC name of (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane (CID 67069928) is (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The canonical SMILES for (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is O=[N+]([O-])c1cc(-c2cnc(O[C@H]3CN4CCC3CC4)nc2)ccc1OCc1ccccc1.
What is the InChIKey of (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
The InChIKey is HLOSYDKWWPUCJS-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H24N4O4/c29-28(30)21-12-19(6-7-22(21)31-16-17-4-2-1-3-5-17)20-13-25-24(26-14-20)32-23-15-27-10-8-18(23)9-11-27/h1-7,12-14,18,23H,8-11,15-16H2/t23-/m0/s1.
What are the key properties of (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane?
(3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane has a molecular weight of 432.48 g/mol, XLogP of 4.10, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[5-(3-nitro-4-phenylmethoxyphenyl)pyrimidin-2-yl]oxy-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 67069928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).