[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate

C28H43ClN4O5 — CID 89066105

IUPAC[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(CCCCCC(=O)O[C@@H]2CCCC3CCN3C2)CCO1
InChIInChI=1S/C28H43ClN4O5/c1-2-36-26-16-25(30)24(29)15-23(26)28(35)31-17-22-18-32(13-14-37-22)11-5-3-4-9-27(34)38-21-8-6-7-20-10-12-33(20)19-21/h15-16,20-22H,2-14,17-19,30H2,1H3,(H,31,35)/t20?,21-,22-/m1/s1
InChIKeyKNJUYTAMQSWHSI-HRUVVLKGSA-N
MW551.13 g/mol
LogP3.48
Rot. Bonds12

About [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate

[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate (PubChem CID 89066105) has the molecular formula C28H43ClN4O5 and a molecular weight of 551.13 g/mol. Its IUPAC name is [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate.

Molecular Properties

Compound Name[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
PubChem CID89066105
Molecular FormulaC28H43ClN4O5
Molecular Weight551.13 g/mol
Exact Mass550.29
IUPAC Name[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(CCCCCC(=O)O[C@@H]2CCCC3CCN3C2)CCO1
InChIInChI=1S/C28H43ClN4O5/c1-2-36-26-16-25(30)24(29)15-23(26)28(35)31-17-22-18-32(13-14-37-22)11-5-3-4-9-27(34)38-21-8-6-7-20-10-12-33(20)19-21/h15-16,20-22H,2-14,17-19,30H2,1H3,(H,31,35)/t20?,21-,22-/m1/s1
InChIKeyKNJUYTAMQSWHSI-HRUVVLKGSA-N
XLogP3.48
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.13
LogP ≤ 53.48
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'}

Analyze [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate with MolForge

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Related Compounds

1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate
CID 89066123
N-[[(3S,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-ethoxybenzamide
CID 42635257
4-amino-5-chloro-2-ethoxy-N-[[4-[(1-methylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide;2-hydroxyacetaldehyde
CID 143850814
4-amino-5-chloro-N-[[4-[dideuterio-(2,3,5,6-tetradeuterio-4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 25015761
4-amino-5-chloro-N-[[4-[(3-chlorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide;hydrate;hydrochloride
CID 21156202
4-amino-5-chloro-N-[[4-[(2,4-difluorophenyl)methyl]morpholin-2-yl]methyl]-2-ethoxybenzamide
CID 14877428
4-amino-5-chloro-2-ethoxy-N-[[4-[[1-(imidazole-1-carbonyl)piperidin-4-yl]methyl]morpholin-2-yl]methyl]benzamide
CID 59510491
[(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
4-amino-5-chloro-2-methoxy-N-[[4-(2-phenylethyl)morpholin-2-yl]methyl]benzamide
CID 14877438
N-[[(3R,8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-yl]methyl]-4-amino-5-chloro-2-methoxybenzamide
CID 42635083
4-amino-5-chloro-2-methoxy-N-[[(2S)-4-[(1-methylsulfonylpiperidin-4-yl)methyl]morpholin-2-yl]methyl]benzamide
CID 67055744
4-amino-N-[(4-benzylmorpholin-2-yl)methyl]-5-chloro-2-(3-phenylpropoxy)benzamide
CID 14881958

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
The IUPAC name of [(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) is [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate.
What is the SMILES notation for [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
The canonical SMILES for [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate is CCOc1cc(N)c(Cl)cc1C(=O)NC[C@@H]1CN(CCCCCC(=O)O[C@@H]2CCCC3CCN3C2)CCO1.
What is the InChIKey of [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
The InChIKey is KNJUYTAMQSWHSI-HRUVVLKGSA-N. The full InChI is InChI=1S/C28H43ClN4O5/c1-2-36-26-16-25(30)24(29)15-23(26)28(35)31-17-22-18-32(13-14-37-22)11-5-3-4-9-27(34)38-21-8-6-7-20-10-12-33(20)19-21/h15-16,20-22H,2-14,17-19,30H2,1H3,(H,31,35)/t20?,21-,22-/m1/s1.
What are the key properties of [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate?
[(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate has a molecular weight of 551.13 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-azabicyclo[5.2.0]nonan-3-yl] 6-[(2R)-2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]hexanoate is sourced from PubChem (CID 89066105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).