methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate

C22H21ClN2O4 — CID 71208274

IUPACmethyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)C(C)C)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H21ClN2O4/c1-13(2)21(27)24-12-17-19(22(28)29-3)25(15-7-5-4-6-8-15)18-11-14(23)9-10-16(18)20(17)26/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyGEEOYRHBGCWARK-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.70
Rot. Bonds5

About methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate

methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (PubChem CID 71208274) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
PubChem CID71208274
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namemethyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate
SMILESCOC(=O)c1c(CNC(=O)C(C)C)c(=O)c2ccc(Cl)cc2n1-c1ccccc1
InChIInChI=1S/C22H21ClN2O4/c1-13(2)21(27)24-12-17-19(22(28)29-3)25(15-7-5-4-6-8-15)18-11-14(23)9-10-16(18)20(17)26/h4-11,13H,12H2,1-3H3,(H,24,27)
InChIKeyGEEOYRHBGCWARK-UHFFFAOYSA-N
XLogP3.70
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The IUPAC name of methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate (CID 71208274) is methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate.
What is the SMILES notation for methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The canonical SMILES for methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is COC(=O)c1c(CNC(=O)C(C)C)c(=O)c2ccc(Cl)cc2n1-c1ccccc1.
What is the InChIKey of methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
The InChIKey is GEEOYRHBGCWARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(2)21(27)24-12-17-19(22(28)29-3)25(15-7-5-4-6-8-15)18-11-14(23)9-10-16(18)20(17)26/h4-11,13H,12H2,1-3H3,(H,24,27).
What are the key properties of methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate?
methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-chloro-3-[(2-methylpropanoylamino)methyl]-4-oxo-1-phenylquinoline-2-carboxylate is sourced from PubChem (CID 71208274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).