[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate

C26H39IN4O5 — CID 89042160

IUPAC[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
SMILESCOc1cc(N)c(I)cc1C(=O)NC[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CCO1
InChIInChI=1S/C26H39IN4O5/c1-34-23-14-22(28)21(27)13-20(23)26(33)29-15-19-16-30(11-12-35-19)8-4-2-3-5-25(32)36-24-17-31-9-6-18(24)7-10-31/h13-14,18-19,24H,2-12,15-17,28H2,1H3,(H,29,33)/t19-,24-/m0/s1
InChIKeyAXHKZTQDEFOTOX-CYFREDJKSA-N
MW614.53 g/mol
LogP2.51
Rot. Bonds11

About [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate (PubChem CID 89042160) has the molecular formula C26H39IN4O5 and a molecular weight of 614.53 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
PubChem CID89042160
Molecular FormulaC26H39IN4O5
Molecular Weight614.53 g/mol
Exact Mass614.20
IUPAC Name[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
SMILESCOc1cc(N)c(I)cc1C(=O)NC[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CCO1
InChIInChI=1S/C26H39IN4O5/c1-34-23-14-22(28)21(27)13-20(23)26(33)29-15-19-16-30(11-12-35-19)8-4-2-3-5-25(32)36-24-17-31-9-6-18(24)7-10-31/h13-14,18-19,24H,2-12,15-17,28H2,1H3,(H,29,33)/t19-,24-/m0/s1
InChIKeyAXHKZTQDEFOTOX-CYFREDJKSA-N
XLogP2.51
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.53
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate with MolForge

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Related Compounds

[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 5-[(2S)-2-[[[(4-amino-2-ethoxy-5-methylphenyl)-hydroxymethyl]amino]methyl]morpholin-4-yl]pentanoate
CID 143775626
CID 88966471
CID 88966471
1-azabicyclo[2.2.2]octan-3-yl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;dihydrochloride
CID 67527051
[(3S)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;methane;sulfane
CID 158853934
1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate
CID 89066123
[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
CID 89066105
4-amino-5-chloro-2-methoxybenzoic acid;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]hexanoate;[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-(4-amino-3-methoxypiperidin-1-yl)hexanoate
CID 159136551
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(3S,4R)-4-[(4-amino-2-chloro-6-methoxybenzoyl)amino]-3-hydroxypiperidin-1-yl]hexanoate
CID 143080856
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
CID 59510467
CID 59510467
ethyl 2-[[(4-amino-5-chloro-2-methoxybenzoyl)amino]methyl]morpholine-4-carboxylate
CID 14877396

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
The IUPAC name of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate (CID 89042160) is [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
The canonical SMILES for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate is COc1cc(N)c(I)cc1C(=O)NC[C@H]1CN(CCCCCC(=O)O[C@H]2CN3CCC2CC3)CCO1.
What is the InChIKey of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
The InChIKey is AXHKZTQDEFOTOX-CYFREDJKSA-N. The full InChI is InChI=1S/C26H39IN4O5/c1-34-23-14-22(28)21(27)13-20(23)26(33)29-15-19-16-30(11-12-35-19)8-4-2-3-5-25(32)36-24-17-31-9-6-18(24)7-10-31/h13-14,18-19,24H,2-12,15-17,28H2,1H3,(H,29,33)/t19-,24-/m0/s1.
What are the key properties of [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
[(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate has a molecular weight of 614.53 g/mol, XLogP of 2.51, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[2.2.2]octan-3-yl] 6-[(2S)-2-[[(4-amino-5-iodo-2-methoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate is sourced from PubChem (CID 89042160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).