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

C27H30N2O5 — CID 123779233

IUPACmethyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)CC3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C27H30N2O5/c1-33-20-13-11-19(12-14-20)17-29-24-10-6-9-23(21(24)16-22(26(29)31)27(32)34-2)28-25(30)15-18-7-4-3-5-8-18/h6,9-14,16,18H,3-5,7-8,15,17H2,1-2H3,(H,28,30)
InChIKeyZHEGQSPYADZWNV-UHFFFAOYSA-N
MW462.55 g/mol
LogP4.75
Rot. Bonds7

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

methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate (PubChem CID 123779233) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
PubChem CID123779233
Molecular FormulaC27H30N2O5
Molecular Weight462.55 g/mol
Exact Mass462.22
IUPAC Namemethyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate
SMILESCOC(=O)c1cc2c(NC(=O)CC3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O
InChIInChI=1S/C27H30N2O5/c1-33-20-13-11-19(12-14-20)17-29-24-10-6-9-23(21(24)16-22(26(29)31)27(32)34-2)28-25(30)15-18-7-4-3-5-8-18/h6,9-14,16,18H,3-5,7-8,15,17H2,1-2H3,(H,28,30)
InChIKeyZHEGQSPYADZWNV-UHFFFAOYSA-N
XLogP4.75
TPSA86.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.55
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The IUPAC name of methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate (CID 123779233) is methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate.
What is the SMILES notation for methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The canonical SMILES for methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate is COC(=O)c1cc2c(NC(=O)CC3CCCCC3)cccc2n(Cc2ccc(OC)cc2)c1=O.
What is the InChIKey of methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
The InChIKey is ZHEGQSPYADZWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-33-20-13-11-19(12-14-20)17-29-24-10-6-9-23(21(24)16-22(26(29)31)27(32)34-2)28-25(30)15-18-7-4-3-5-8-18/h6,9-14,16,18H,3-5,7-8,15,17H2,1-2H3,(H,28,30).
What are the key properties of methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate?
methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2-cyclohexylacetyl)amino]-1-[(4-methoxyphenyl)methyl]-2-oxoquinoline-3-carboxylate is sourced from PubChem (CID 123779233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).