ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

C23H25N3O5 — CID 169084988

IUPACethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)CC(=O)Nc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C23H25N3O5/c1-3-30-22(29)18-12-23(2)13-19(23)26(18)21(28)11-20(27)25-15-6-8-16(9-7-15)31-17-5-4-10-24-14-17/h4-10,14,18-19H,3,11-13H2,1-2H3,(H,25,27)/t18-,19-,23+/m0/s1
InChIKeyJOOHRPZEWGRBMV-SFYKDHMMSA-N
MW423.47 g/mol
LogP3.15
Rot. Bonds7

About ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate

ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 169084988) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID169084988
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Nameethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)CC(=O)Nc1ccc(Oc2cccnc2)cc1
InChIInChI=1S/C23H25N3O5/c1-3-30-22(29)18-12-23(2)13-19(23)26(18)21(28)11-20(27)25-15-6-8-16(9-7-15)31-17-5-4-10-24-14-17/h4-10,14,18-19H,3,11-13H2,1-2H3,(H,25,27)/t18-,19-,23+/m0/s1
InChIKeyJOOHRPZEWGRBMV-SFYKDHMMSA-N
XLogP3.15
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate (CID 169084988) is ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is CCOC(=O)[C@@H]1C[C@]2(C)C[C@@H]2N1C(=O)CC(=O)Nc1ccc(Oc2cccnc2)cc1.
What is the InChIKey of ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is JOOHRPZEWGRBMV-SFYKDHMMSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-3-30-22(29)18-12-23(2)13-19(23)26(18)21(28)11-20(27)25-15-6-8-16(9-7-15)31-17-5-4-10-24-14-17/h4-10,14,18-19H,3,11-13H2,1-2H3,(H,25,27)/t18-,19-,23+/m0/s1.
What are the key properties of ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate?
ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3S,5S)-5-methyl-2-[3-oxo-3-(4-pyridin-3-yloxyanilino)propanoyl]-2-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 169084988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).