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

C27H41ClN4O5 — CID 89066123

IUPAC1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CCCCC(=O)OC2CCCC3CCN3C2)CCO1
InChIInChI=1S/C27H41ClN4O5/c1-2-35-25-15-24(29)23(28)14-22(25)27(34)30-16-21-17-31(12-13-36-21)10-4-3-8-26(33)37-20-7-5-6-19-9-11-32(19)18-20/h14-15,19-21H,2-13,16-18,29H2,1H3,(H,30,34)
InChIKeyPZKBUJNNWDDUSP-UHFFFAOYSA-N
MW537.10 g/mol
LogP3.09
Rot. Bonds11

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

1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate (PubChem CID 89066123) has the molecular formula C27H41ClN4O5 and a molecular weight of 537.10 g/mol. Its IUPAC name is 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate.

Molecular Properties

Compound Name1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate
PubChem CID89066123
Molecular FormulaC27H41ClN4O5
Molecular Weight537.10 g/mol
Exact Mass536.28
IUPAC Name1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate
SMILESCCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CCCCC(=O)OC2CCCC3CCN3C2)CCO1
InChIInChI=1S/C27H41ClN4O5/c1-2-35-25-15-24(29)23(28)14-22(25)27(34)30-16-21-17-31(12-13-36-21)10-4-3-8-26(33)37-20-7-5-6-19-9-11-32(19)18-20/h14-15,19-21H,2-13,16-18,29H2,1H3,(H,30,34)
InChIKeyPZKBUJNNWDDUSP-UHFFFAOYSA-N
XLogP3.09
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.10
LogP ≤ 53.09
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'}

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Related Compounds

[(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
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 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate?
The IUPAC name of 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate (CID 89066123) is 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate.
What is the SMILES notation for 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate?
The canonical SMILES for 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate is CCOc1cc(N)c(Cl)cc1C(=O)NCC1CN(CCCCC(=O)OC2CCCC3CCN3C2)CCO1.
What is the InChIKey of 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate?
The InChIKey is PZKBUJNNWDDUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H41ClN4O5/c1-2-35-25-15-24(29)23(28)14-22(25)27(34)30-16-21-17-31(12-13-36-21)10-4-3-8-26(33)37-20-7-5-6-19-9-11-32(19)18-20/h14-15,19-21H,2-13,16-18,29H2,1H3,(H,30,34).
What are the key properties of 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate?
1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate has a molecular weight of 537.10 g/mol, XLogP of 3.09, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[5.2.0]nonan-3-yl 5-[2-[[(4-amino-5-chloro-2-ethoxybenzoyl)amino]methyl]morpholin-4-yl]pentanoate is sourced from PubChem (CID 89066123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).