2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

C26H28N4O5 — CID 3753225

IUPAC2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCC1CC2
InChIInChI=1S/C26H28N4O5/c31-26-19-5-7-28(8-6-19)23(26)15-20-14-21(30(32)33)2-3-22(20)29-11-9-27(10-12-29)16-18-1-4-24-25(13-18)35-17-34-24/h1-4,13-15,19H,5-12,16-17H2
InChIKeyFITSGRIHDZZLBY-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.28
Rot. Bonds5

About 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one

2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (PubChem CID 3753225) has the molecular formula C26H28N4O5 and a molecular weight of 476.53 g/mol. Its IUPAC name is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.

Molecular Properties

Compound Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
PubChem CID3753225
Molecular FormulaC26H28N4O5
Molecular Weight476.53 g/mol
Exact Mass476.21
IUPAC Name2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one
SMILESO=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCC1CC2
InChIInChI=1S/C26H28N4O5/c31-26-19-5-7-28(8-6-19)23(26)15-20-14-21(30(32)33)2-3-22(20)29-11-9-27(10-12-29)16-18-1-4-24-25(13-18)35-17-34-24/h1-4,13-15,19H,5-12,16-17H2
InChIKeyFITSGRIHDZZLBY-UHFFFAOYSA-N
XLogP3.28
TPSA88.39 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(1,3-benzodioxol-5-ylmethylidene)-1-azabicyclo[2.2.2]octan-3-one;hydrochloride
CID 171150785
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-(4-nitrophenyl)acetamide
CID 22199749
1-(1,3-benzodioxol-5-ylmethyl)-4-(3-methyl-5-nitroimidazol-4-yl)piperazine
CID 17408295
(4'aR,5S)-3'-(1,3-benzodioxol-5-ylmethyl)-8'-nitro-1-propylspiro[1,3-diazinane-5,5'-2,4,4a,6-tetrahydro-1H-pyrazino[1,2-a]quinoline]-2,4,6-trione
CID 100866913
1-(1,3-benzodioxol-5-ylmethyl)piperidine-4-carbaldehyde
CID 62655732
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]cyclohepta-2,4,6-triene-1-carbaldehyde
CID 174408811
6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-amine
CID 23489109
4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine
CID 23490204
1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-(1,3-benzodioxol-5-ylmethyl)-4-(4-chlorophenyl)piperazine
CID 791218

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The IUPAC name of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one (CID 3753225) is 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one.
What is the SMILES notation for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The canonical SMILES for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is O=C1C(=Cc2cc([N+](=O)[O-])ccc2N2CCN(Cc3ccc4c(c3)OCO4)CC2)N2CCC1CC2.
What is the InChIKey of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
The InChIKey is FITSGRIHDZZLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N4O5/c31-26-19-5-7-28(8-6-19)23(26)15-20-14-21(30(32)33)2-3-22(20)29-11-9-27(10-12-29)16-18-1-4-24-25(13-18)35-17-34-24/h1-4,13-15,19H,5-12,16-17H2.
What are the key properties of 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one?
2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one has a molecular weight of 476.53 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitrophenyl]methylidene]-1-azabicyclo[2.2.2]octan-3-one is sourced from PubChem (CID 3753225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).