methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate

C26H28N2O5 — CID 118001939

IUPACmethyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)C3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C26H28N2O5/c1-32-19-13-11-17(12-14-19)16-28-23-10-6-9-22(27-24(29)18-7-4-3-5-8-18)20(23)15-21(25(28)30)26(31)33-2/h6,9-15,18H,3-5,7-8,16H2,1-2H3,(H,27,29)
InChIKeyWLBIQCNYNCBMBC-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.36
Rot. Bonds6

About methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate

methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate (PubChem CID 118001939) has the molecular formula C26H28N2O5 and a molecular weight of 448.52 g/mol. Its IUPAC name is methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
PubChem CID118001939
Molecular FormulaC26H28N2O5
Molecular Weight448.52 g/mol
Exact Mass448.20
IUPAC Namemethyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)C3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C26H28N2O5/c1-32-19-13-11-17(12-14-19)16-28-23-10-6-9-22(27-24(29)18-7-4-3-5-8-18)20(23)15-21(25(28)30)26(31)33-2/h6,9-15,18H,3-5,7-8,16H2,1-2H3,(H,27,29)
InChIKeyWLBIQCNYNCBMBC-UHFFFAOYSA-N
XLogP4.36
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate (CID 118001939) is methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c(NC(=O)C3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is WLBIQCNYNCBMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O5/c1-32-19-13-11-17(12-14-19)16-28-23-10-6-9-22(27-24(29)18-7-4-3-5-8-18)20(23)15-21(25(28)30)26(31)33-2/h6,9-15,18H,3-5,7-8,16H2,1-2H3,(H,27,29).
What are the key properties of methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 448.52 g/mol, XLogP of 4.36, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(cyclohexanecarbonylamino)-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 118001939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).