1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide

C41H52N4O7 — CID 145320851

IUPAC1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide
SMILESC1CN2CCC1CC2.CC1(NC(=O)c2cccc(COCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)CCc2ccccc21.O=CO
InChIInChI=1S/C33H37N3O5.C7H13N.CH2O2/c1-33(16-15-23-8-2-3-10-27(23)33)36-32(40)24-9-6-7-22(19-24)21-41-18-5-4-17-34-20-29(38)25-11-13-28(37)31-26(25)12-14-30(39)35-31;1-4-8-5-2-7(1)3-6-8;2-1-3/h2-3,6-14,19,29,34,37-38H,4-5,15-18,20-21H2,1H3,(H,35,39)(H,36,40);7H,1-6H2;1H,(H,2,3)
InChIKeyAPEIAXRODPLRBX-UHFFFAOYSA-N
MW712.89 g/mol
LogP5.25
Rot. Bonds12

About 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide

1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide (PubChem CID 145320851) has the molecular formula C41H52N4O7 and a molecular weight of 712.89 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide
PubChem CID145320851
Molecular FormulaC41H52N4O7
Molecular Weight712.89 g/mol
Exact Mass712.38
IUPAC Name1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide
SMILESC1CN2CCC1CC2.CC1(NC(=O)c2cccc(COCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)CCc2ccccc21.O=CO
InChIInChI=1S/C33H37N3O5.C7H13N.CH2O2/c1-33(16-15-23-8-2-3-10-27(23)33)36-32(40)24-9-6-7-22(19-24)21-41-18-5-4-17-34-20-29(38)25-11-13-28(37)31-26(25)12-14-30(39)35-31;1-4-8-5-2-7(1)3-6-8;2-1-3/h2-3,6-14,19,29,34,37-38H,4-5,15-18,20-21H2,1H3,(H,35,39)(H,36,40);7H,1-6H2;1H,(H,2,3)
InChIKeyAPEIAXRODPLRBX-UHFFFAOYSA-N
XLogP5.25
TPSA164.22 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500712.89
LogP ≤ 55.25
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 1-[[3-[4-[[(2R)-2-hydroxy-2-(8-methoxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]benzoyl]amino]-2,3-dihydroindene-1-carboxylate
CID 129211394
[(6R)-1-azabicyclo[3.2.2]nonan-6-yl] 1-[[3-[[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxy]phenyl]methoxy]phenyl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 129211035
3-[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonyl]-3-[[3-[5-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]pentoxy]benzoyl]amino]-1,2-dihydroindene-2-carboxylic acid
CID 129186511
[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 129186465
1-azabicyclo[2.2.2]octane;[[3-[[5-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]furan-3-yl]methoxy]phenyl]-phenylmethyl]carbamic acid
CID 144638920
N-[3-[3-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]propyl]phenyl]benzamide
CID 155543518
[(3R)-1-benzylpyrrolidin-3-yl] 1-[[5-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexanoyl]thiophen-2-yl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 152996890
1-benzylpyrrolidine;1-[(5-formylthiophen-2-yl)methylamino]-2,3-dihydroindene-1-carboxylic acid;8-hydroxy-5-[1-hydroxy-2-[4-(methylamino)butylamino]ethyl]-1H-quinolin-2-one
CID 145320838
8-[[(2S)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]octyl 3-[[[(3R)-1-azabicyclo[2.2.2]octan-3-yl]oxycarbonylamino]-phenylmethyl]benzoate
CID 71256734
8-hydroxy-5-[(1R)-1-hydroxy-2-[[4-hydroxy-1-(2-phenylmethoxyethyl)piperidin-4-yl]methylamino]ethyl]-1H-quinolin-2-one
CID 24992665
1-azabicyclo[2.2.2]octan-3-yl 2-hydroxy-2-[3-[4-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butylcarbamoyl]phenyl]-2-phenylacetate
CID 167055211
1-[3-[[2-[6-[[(2R)-2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]hexoxy]ethyl-methylamino]methyl]phenyl]pyrimidine-2,4-dione
CID 24764742

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide?
The IUPAC name of 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide (CID 145320851) is 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide.
What is the SMILES notation for 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide?
The canonical SMILES for 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide is C1CN2CCC1CC2.CC1(NC(=O)c2cccc(COCCCCNCC(O)c3ccc(O)c4[nH]c(=O)ccc34)c2)CCc2ccccc21.O=CO.
What is the InChIKey of 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide?
The InChIKey is APEIAXRODPLRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N3O5.C7H13N.CH2O2/c1-33(16-15-23-8-2-3-10-27(23)33)36-32(40)24-9-6-7-22(19-24)21-41-18-5-4-17-34-20-29(38)25-11-13-28(37)31-26(25)12-14-30(39)35-31;1-4-8-5-2-7(1)3-6-8;2-1-3/h2-3,6-14,19,29,34,37-38H,4-5,15-18,20-21H2,1H3,(H,35,39)(H,36,40);7H,1-6H2;1H,(H,2,3).
What are the key properties of 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide?
1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide has a molecular weight of 712.89 g/mol, XLogP of 5.25, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octane;formic acid;3-[4-[[2-hydroxy-2-(8-hydroxy-2-oxo-1H-quinolin-5-yl)ethyl]amino]butoxymethyl]-N-(1-methyl-2,3-dihydroinden-1-yl)benzamide is sourced from PubChem (CID 145320851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).