ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate

C23H28N2O6 — CID 66746150

IUPACethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c(N(C(C)=O)C(C)=O)c2c(OC3CCCCC3)cccc2[n+]([O-])c1C
InChIInChI=1S/C23H28N2O6/c1-5-30-23(28)20-14(2)25(29)18-12-9-13-19(31-17-10-7-6-8-11-17)21(18)22(20)24(15(3)26)16(4)27/h9,12-13,17H,5-8,10-11H2,1-4H3
InChIKeyMBTCRUVEGLMELO-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.57
Rot. Bonds5

About ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate

ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate (PubChem CID 66746150) has the molecular formula C23H28N2O6 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate
PubChem CID66746150
Molecular FormulaC23H28N2O6
Molecular Weight428.49 g/mol
Exact Mass428.19
IUPAC Nameethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate
SMILESCCOC(=O)c1c(N(C(C)=O)C(C)=O)c2c(OC3CCCCC3)cccc2[n+]([O-])c1C
InChIInChI=1S/C23H28N2O6/c1-5-30-23(28)20-14(2)25(29)18-12-9-13-19(31-17-10-7-6-8-11-17)21(18)22(20)24(15(3)26)16(4)27/h9,12-13,17H,5-8,10-11H2,1-4H3
InChIKeyMBTCRUVEGLMELO-UHFFFAOYSA-N
XLogP3.57
TPSA99.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_pyridiniums_A(39)', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate?
The IUPAC name of ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate (CID 66746150) is ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate.
What is the SMILES notation for ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate?
The canonical SMILES for ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate is CCOC(=O)c1c(N(C(C)=O)C(C)=O)c2c(OC3CCCCC3)cccc2[n+]([O-])c1C.
What is the InChIKey of ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate?
The InChIKey is MBTCRUVEGLMELO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O6/c1-5-30-23(28)20-14(2)25(29)18-12-9-13-19(31-17-10-7-6-8-11-17)21(18)22(20)24(15(3)26)16(4)27/h9,12-13,17H,5-8,10-11H2,1-4H3.
What are the key properties of ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate?
ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate has a molecular weight of 428.49 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate is sourced from PubChem (CID 66746150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).