N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide

C25H22N2O6 — CID 127029926

IUPACN-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(O)c3c(c(O)c2c1C(=O)NC1CN2CCC1CC2)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H22N2O6/c1-11-16(25(32)26-15-10-27-8-6-12(15)7-9-27)19-22(30)17-18(23(31)24(19)33-11)21(29)14-5-3-2-4-13(14)20(17)28/h2-5,12,15,30-31H,6-10H2,1H3,(H,26,32)
InChIKeyTVDCORARCMUJOG-UHFFFAOYSA-N
MW446.46 g/mol
LogP2.75
Rot. Bonds2

About N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide

N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide (PubChem CID 127029926) has the molecular formula C25H22N2O6 and a molecular weight of 446.46 g/mol. Its IUPAC name is N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide
PubChem CID127029926
Molecular FormulaC25H22N2O6
Molecular Weight446.46 g/mol
Exact Mass446.15
IUPAC NameN-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide
SMILESCc1oc2c(O)c3c(c(O)c2c1C(=O)NC1CN2CCC1CC2)C(=O)c1ccccc1C3=O
InChIInChI=1S/C25H22N2O6/c1-11-16(25(32)26-15-10-27-8-6-12(15)7-9-27)19-22(30)17-18(23(31)24(19)33-11)21(29)14-5-3-2-4-13(14)20(17)28/h2-5,12,15,30-31H,6-10H2,1H3,(H,26,32)
InChIKeyTVDCORARCMUJOG-UHFFFAOYSA-N
XLogP2.75
TPSA120.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(1-azabicyclo[2.2.2]octan-3-yl)-2-hydroxybenzamide
CID 15020109
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(2-methylphenyl)benzamide
CID 91404239
N-(1-azabicyclo[2.2.2]octan-3-yl)benzamide;hydrochloride
CID 19766290
N-(1-azabicyclo[2.2.2]octan-3-yl)-4-(1,3-dioxoisoindol-2-yl)benzamide
CID 18775468
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-(2-fluorophenyl)furan-2-carboxamide
CID 18181740
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-[2-(methylsulfamoyl)phenyl]furan-2-carboxamide
CID 18181601
7-(3-aminophenyl)-N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
CID 58675161
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-7-[3-(2-methylpropanoylamino)phenyl]-1-benzofuran-2-carboxamide;hydrochloride
CID 67314782
N-[(3S)-1-azabicyclo[2.2.2]octan-3-yl]-7-(3-methoxyphenyl)-1-benzofuran-2-carboxamide;hydrochloride
CID 67313686
3-[2-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]carbamoyl]-1-benzofuran-7-yl]benzoic acid;hydrochloride
CID 67313952
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-5-phenyl-1,3-oxazole-2-carboxamide
CID 59923485
N-[(3R)-1-azabicyclo[2.2.2]octan-3-yl]-2-methyl-5-phenylbenzamide
CID 11415960

Frequently Asked Questions

What is the IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide?
The IUPAC name of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide (CID 127029926) is N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide.
What is the SMILES notation for N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide?
The canonical SMILES for N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide is Cc1oc2c(O)c3c(c(O)c2c1C(=O)NC1CN2CCC1CC2)C(=O)c1ccccc1C3=O.
What is the InChIKey of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide?
The InChIKey is TVDCORARCMUJOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O6/c1-11-16(25(32)26-15-10-27-8-6-12(15)7-9-27)19-22(30)17-18(23(31)24(19)33-11)21(29)14-5-3-2-4-13(14)20(17)28/h2-5,12,15,30-31H,6-10H2,1H3,(H,26,32).
What are the key properties of N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide?
N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide has a molecular weight of 446.46 g/mol, XLogP of 2.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-azabicyclo[2.2.2]octan-3-yl)-4,11-dihydroxy-2-methyl-5,10-dioxonaphtho[2,3-f][1]benzofuran-3-carboxamide is sourced from PubChem (CID 127029926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).