[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

C26H32N4O3 — CID 98590980

IUPAC[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C26H32N4O3/c1-17(23-15-18-8-9-19(23)14-18)27-25(31)16-33-26(32)22-6-4-5-7-24(22)29-28-20-10-12-21(13-11-20)30(2)3/h4-7,10-13,17-19,23H,8-9,14-16H2,1-3H3,(H,27,31)/b29-28+/t17-,18-,19-,23-/m1/s1
InChIKeyZUDWFZUHOPRPLS-ACXHEAHGSA-N
MW448.57 g/mol
LogP5.27
Rot. Bonds8

About [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate

[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (PubChem CID 98590980) has the molecular formula C26H32N4O3 and a molecular weight of 448.57 g/mol. Its IUPAC name is [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.

Molecular Properties

Compound Name[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
PubChem CID98590980
Molecular FormulaC26H32N4O3
Molecular Weight448.57 g/mol
Exact Mass448.25
IUPAC Name[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
SMILESC[C@@H](NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2
InChIInChI=1S/C26H32N4O3/c1-17(23-15-18-8-9-19(23)14-18)27-25(31)16-33-26(32)22-6-4-5-7-24(22)29-28-20-10-12-21(13-11-20)30(2)3/h4-7,10-13,17-19,23H,8-9,14-16H2,1-3H3,(H,27,31)/b29-28+/t17-,18-,19-,23-/m1/s1
InChIKeyZUDWFZUHOPRPLS-ACXHEAHGSA-N
XLogP5.27
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.57
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[[(1S)-1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 98411545
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2-fluorobenzoate
CID 4287753
[2-[[(1R)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443064
[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-oxo-1H-pyridine-3-carboxylate
CID 98443065
[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl] 2,6-dichlorobenzoate
CID 4199382
2-[2-[[(1S)-1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethoxy]benzamide
CID 98688995
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 98285393
[2-[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 98285207
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-chloro-5-[(4-methoxyphenyl)-methylsulfamoyl]benzoate
CID 98409715
[2-[[(1R)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[(2-chlorobenzoyl)amino]acetate
CID 98292307
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-2-phenoxyacetamide
CID 2932687
[2-[[(1R)-1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-(furan-2-yl)quinoline-4-carboxylate
CID 2368094

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The IUPAC name of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate (CID 98590980) is [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate.
What is the SMILES notation for [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The canonical SMILES for [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is C[C@@H](NC(=O)COC(=O)c1ccccc1/N=N/c1ccc(N(C)C)cc1)[C@H]1C[C@@H]2CC[C@@H]1C2.
What is the InChIKey of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
The InChIKey is ZUDWFZUHOPRPLS-ACXHEAHGSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-17(23-15-18-8-9-19(23)14-18)27-25(31)16-33-26(32)22-6-4-5-7-24(22)29-28-20-10-12-21(13-11-20)30(2)3/h4-7,10-13,17-19,23H,8-9,14-16H2,1-3H3,(H,27,31)/b29-28+/t17-,18-,19-,23-/m1/s1.
What are the key properties of [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate?
[2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate has a molecular weight of 448.57 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]-2-oxoethyl] 2-[[4-(dimethylamino)phenyl]diazenyl]benzoate is sourced from PubChem (CID 98590980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).