N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid

C20H25N3O7 — CID 15616383

IUPACN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
SMILESCOc1ccccc1C(=O)NC(=O)N[C@@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3O3.C4H4O4/c1-22-14-5-3-2-4-12(14)15(20)18-16(21)17-13-10-19-8-6-11(13)7-9-19;5-3(6)1-2-4(7)8/h2-5,11,13H,6-10H2,1H3,(H2,17,18,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1
InChIKeyBSJPEVJQGCGHHE-CSCOWPIISA-N
MW419.43 g/mol
LogP0.94
Rot. Bonds5

About N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid

N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid (PubChem CID 15616383) has the molecular formula C20H25N3O7 and a molecular weight of 419.43 g/mol. Its IUPAC name is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
PubChem CID15616383
Molecular FormulaC20H25N3O7
Molecular Weight419.43 g/mol
Exact Mass419.17
IUPAC NameN-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid
SMILESCOc1ccccc1C(=O)NC(=O)N[C@@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C16H21N3O3.C4H4O4/c1-22-14-5-3-2-4-12(14)15(20)18-16(21)17-13-10-19-8-6-11(13)7-9-19;5-3(6)1-2-4(7)8/h2-5,11,13H,6-10H2,1H3,(H2,17,18,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1
InChIKeyBSJPEVJQGCGHHE-CSCOWPIISA-N
XLogP0.94
TPSA145.27 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.43
LogP ≤ 50.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methoxybenzamide;oxalic acid
CID 24834277
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-ethoxybenzamide
CID 68666556
N-(1-azabicyclo[2.2.2]octan-3-ylcarbamothioyl)-2-methoxy-3-methylbenzamide
CID 3971029
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-methoxy-5-phenylthiophene-2-carboxamide
CID 18180378
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-2-propoxybenzamide;2,2,2-trifluoroacetic acid
CID 45381613
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-methoxynaphthalene-2-carboxamide
CID 10286402
2-methoxy-N-[[(1S,5R)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]carbamoyl]benzamide
CID 15751470
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-methyl-3-phenylprop-2-enamide
CID 67845595
N-(2-methoxyphenyl)-1-azabicyclo[2.2.2]octan-3-amine
CID 43121544
2-[(5-acetyl-1,3,4-thiadiazol-2-yl)oxy]-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]benzamide
CID 70162214
N-(1-azabicyclo[2.2.2]octan-3-yl)-1-methylindole-5-carboxamide;(E)-but-2-enedioic acid
CID 10046469
N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydrazinylbenzamide
CID 55052611

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
The IUPAC name of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid (CID 15616383) is N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid.
What is the SMILES notation for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
The canonical SMILES for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid is COc1ccccc1C(=O)NC(=O)N[C@@H]1CN2CCC1CC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
The InChIKey is BSJPEVJQGCGHHE-CSCOWPIISA-N. The full InChI is InChI=1S/C16H21N3O3.C4H4O4/c1-22-14-5-3-2-4-12(14)15(20)18-16(21)17-13-10-19-8-6-11(13)7-9-19;5-3(6)1-2-4(7)8/h2-5,11,13H,6-10H2,1H3,(H2,17,18,20,21);1-2H,(H,5,6)(H,7,8)/b;2-1+/t13-;/m1./s1.
What are the key properties of N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid?
N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid has a molecular weight of 419.43 g/mol, XLogP of 0.94, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-2-methoxybenzamide;(E)-but-2-enedioic acid is sourced from PubChem (CID 15616383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).