ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate

C22H27NO4 — CID 71655206

IUPACethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C22H27NO4/c1-2-26-22(25)20-19(27-18-12-8-3-4-9-13-18)15-17(23-21(20)24)14-16-10-6-5-7-11-16/h5-7,10-11,15,18H,2-4,8-9,12-14H2,1H3,(H,23,24)
InChIKeyMXAGGXLTYCNCHV-UHFFFAOYSA-N
MW369.46 g/mol
LogP4.24
Rot. Bonds6

About ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate

ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate (PubChem CID 71655206) has the molecular formula C22H27NO4 and a molecular weight of 369.46 g/mol. Its IUPAC name is ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate
PubChem CID71655206
Molecular FormulaC22H27NO4
Molecular Weight369.46 g/mol
Exact Mass369.19
IUPAC Nameethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC2CCCCCC2)cc(Cc2ccccc2)[nH]c1=O
InChIInChI=1S/C22H27NO4/c1-2-26-22(25)20-19(27-18-12-8-3-4-9-13-18)15-17(23-21(20)24)14-16-10-6-5-7-11-16/h5-7,10-11,15,18H,2-4,8-9,12-14H2,1H3,(H,23,24)
InChIKeyMXAGGXLTYCNCHV-UHFFFAOYSA-N
XLogP4.24
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.46
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

CID 53304032
CID 53304032
CID 71655412
CID 71655412
CID 54684614
CID 54684614
CID 71655474
CID 71655474
CID 71655475
CID 71655475
CID 54728545
CID 54728545
CID 54728546
CID 54728546
CID 71655208
CID 71655208
CID 53303924
CID 53303924
CID 71654766
CID 71654766
CID 71655134
CID 71655134
CID 71655135
CID 71655135

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate?
The IUPAC name of ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate (CID 71655206) is ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate is CCOC(=O)c1c(OC2CCCCCC2)cc(Cc2ccccc2)[nH]c1=O.
What is the InChIKey of ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate?
The InChIKey is MXAGGXLTYCNCHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4/c1-2-26-22(25)20-19(27-18-12-8-3-4-9-13-18)15-17(23-21(20)24)14-16-10-6-5-7-11-16/h5-7,10-11,15,18H,2-4,8-9,12-14H2,1H3,(H,23,24).
What are the key properties of ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate?
ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate has a molecular weight of 369.46 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-benzyl-4-cycloheptyloxy-2-oxo-1H-pyridine-3-carboxylate is sourced from PubChem (CID 71655206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).