7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one

C24H27N3O3 — CID 67037139

IUPAC7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
SMILESO=C1NCC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C24H27N3O3/c28-23-22-20(17-6-2-1-3-7-17)14-24(16-25-23,26-12-4-5-13-26)15-21(22)18-8-10-19(11-9-18)27(29)30/h1-3,6-11,20-22H,4-5,12-16H2,(H,25,28)
InChIKeyXVQDBLFZPNHIHV-UHFFFAOYSA-N
MW405.50 g/mol
LogP3.84
Rot. Bonds4

About 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one

7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one (PubChem CID 67037139) has the molecular formula C24H27N3O3 and a molecular weight of 405.50 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one.

Molecular Properties

Compound Name7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
PubChem CID67037139
Molecular FormulaC24H27N3O3
Molecular Weight405.50 g/mol
Exact Mass405.21
IUPAC Name7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one
SMILESO=C1NCC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C24H27N3O3/c28-23-22-20(17-6-2-1-3-7-17)14-24(16-25-23,26-12-4-5-13-26)15-21(22)18-8-10-19(11-9-18)27(29)30/h1-3,6-11,20-22H,4-5,12-16H2,(H,25,28)
InChIKeyXVQDBLFZPNHIHV-UHFFFAOYSA-N
XLogP3.84
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-nitro-4-[(1R,2R)-2-phenylcyclopropyl]benzene
CID 15891688
3-(4-nitrophenyl)-1,3-dihydroindol-2-one
CID 112758281
(1S,5S,7S,8S)-7-(4-chlorophenyl)-8-phenyl-5-pyrrolidin-1-yl-2-azabicyclo[3.2.2]nonane
CID 56958056
6-(4-nitrophenyl)-7-(2-phenylpyrrolidin-1-yl)bicyclo[2.2.2]octan-2-one
CID 67042179
2-(4-nitrophenyl)cyclohexan-1-amine
CID 82242146
(2R,4S,6S)-2,4-bis(4-nitrophenyl)-6-phenyl-1,3-dioxane
CID 100817075
1,3-dibenzyl-2-(4-nitrophenyl)imidazolidine
CID 1039680
4-(4-nitrophenyl)pyrrolidine-2,3,5-trione
CID 117060490
16-nitro-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 132850693
(1S,2R,6S,7R,8R)-8-(4-nitrophenyl)-4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 51345713
3',5'-Bis(4-nitrophenyl)-1'-phenyldispiro[indene-2,2'-pyrrolidine-4',2''-indene]-1,1'',3,3''-tetrone
CID 3096503
16-benzoyl-17-(4-nitrophenyl)-11,14-diazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3,5,7,15-pentaene-2,9-dione
CID 71544658

Frequently Asked Questions

What is the IUPAC name of 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
The IUPAC name of 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one (CID 67037139) is 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one.
What is the SMILES notation for 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
The canonical SMILES for 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one is O=C1NCC2(N3CCCC3)CC(c3ccccc3)C1C(c1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
The InChIKey is XVQDBLFZPNHIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O3/c28-23-22-20(17-6-2-1-3-7-17)14-24(16-25-23,26-12-4-5-13-26)15-21(22)18-8-10-19(11-9-18)27(29)30/h1-3,6-11,20-22H,4-5,12-16H2,(H,25,28).
What are the key properties of 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one?
7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one has a molecular weight of 405.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-8-phenyl-5-pyrrolidin-1-yl-3-azabicyclo[3.2.2]nonan-2-one is sourced from PubChem (CID 67037139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).