ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate

C18H25N3O5 — CID 58230994

IUPACethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(Oc2ccc(NC(=O)C(=O)CN)cn2)CC1
InChIInChI=1S/C18H25N3O5/c1-3-25-17(24)18(2)8-6-13(7-9-18)26-15-5-4-12(11-20-15)21-16(23)14(22)10-19/h4-5,11,13H,3,6-10,19H2,1-2H3,(H,21,23)
InChIKeyHGAFLNPGACAMAW-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.44
Rot. Bonds7

About ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate

ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate (PubChem CID 58230994) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate
PubChem CID58230994
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Nameethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(Oc2ccc(NC(=O)C(=O)CN)cn2)CC1
InChIInChI=1S/C18H25N3O5/c1-3-25-17(24)18(2)8-6-13(7-9-18)26-15-5-4-12(11-20-15)21-16(23)14(22)10-19/h4-5,11,13H,3,6-10,19H2,1-2H3,(H,21,23)
InChIKeyHGAFLNPGACAMAW-UHFFFAOYSA-N
XLogP1.44
TPSA120.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate (CID 58230994) is ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(Oc2ccc(NC(=O)C(=O)CN)cn2)CC1.
What is the InChIKey of ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?
The InChIKey is HGAFLNPGACAMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-3-25-17(24)18(2)8-6-13(7-9-18)26-15-5-4-12(11-20-15)21-16(23)14(22)10-19/h4-5,11,13H,3,6-10,19H2,1-2H3,(H,21,23).
What are the key properties of ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-amino-2-oxopropanoyl)amino]-2-pyridinyl]oxy]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 58230994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).