ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate

C23H29NO4 — CID 53303921

IUPACethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCCC2)cc(CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H29NO4/c1-2-27-23(26)21-20(28-19-12-8-3-4-9-13-19)16-18(24-22(21)25)15-14-17-10-6-5-7-11-17/h5-7,10-11,16,19H,2-4,8-9,12-15H2,1H3,(H,24,25)
InChIKeyPGOUHWCSKDCRCR-UHFFFAOYSA-N
MW383.49 g/mol
LogP4.44
Rot. Bonds7

About ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate

ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate (PubChem CID 53303921) has the molecular formula C23H29NO4 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
PubChem CID53303921
Molecular FormulaC23H29NO4
Molecular Weight383.49 g/mol
Exact Mass383.21
IUPAC Nameethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCCC2)cc(CCc2ccccc2)[nH]c1=O
InChIInChI=1S/C23H29NO4/c1-2-27-23(26)21-20(28-19-12-8-3-4-9-13-19)16-18(24-22(21)25)15-14-17-10-6-5-7-11-17/h5-7,10-11,16,19H,2-4,8-9,12-15H2,1H3,(H,24,25)
InChIKeyPGOUHWCSKDCRCR-UHFFFAOYSA-N
XLogP4.44
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 11129045
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ethyl 4-amino-3-cyclohexyloxybenzoate
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ethyl 2-oxo-4-piperidin-1-yl-1H-quinoline-3-carboxylate
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ethyl 6-(1-cyclohexylethyl)-4-hydroxy-2-oxo-1H-pyridine-3-carboxylate
CID 141247359
4-amino-5-cyclohexyloxy-2-oxo-1H-quinoline-3-carboxylic acid
CID 140855459
ethyl 4-(cyclohexylmethyl)-3-(2-phenylethyl)benzoate
CID 159101265
ethyl 5-cyclohexyloxy-4-(diacetylamino)-2-methyl-1-oxidoquinolin-1-ium-3-carboxylate
CID 66746150
diethyl 2,6-dimethyl-4-(2-phenylethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3457513
ethyl 8-benzyl-4-(dimethylamino)-6-methyl-2-oxo-1H-quinoline-3-carboxylate
CID 69191226
ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate
CID 18008042

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate (CID 53303921) is ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate is CCOC(=O)c1c(OC2CCCCCC2)cc(CCc2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
The InChIKey is PGOUHWCSKDCRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO4/c1-2-27-23(26)21-20(28-19-12-8-3-4-9-13-19)16-18(24-22(21)25)15-14-17-10-6-5-7-11-17/h5-7,10-11,16,19H,2-4,8-9,12-15H2,1H3,(H,24,25).
What are the key properties of ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate?
ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 4.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cycloheptyloxy-2-oxo-6-(2-phenylethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 53303921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).