methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate

C22H21ClN2O4 — CID 71077365

IUPACmethyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)C(C)c3ccccc3)c2nc1OC
InChIInChI=1S/C22H21ClN2O4/c1-13(14-7-5-4-6-8-14)20(26)24-12-16-10-17(23)9-15-11-18(22(27)29-3)21(28-2)25-19(15)16/h4-11,13H,12H2,1-3H3,(H,24,26)
InChIKeyZPGYPYKWXUJDKG-UHFFFAOYSA-N
MW412.87 g/mol
LogP4.10
Rot. Bonds6

About methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate

methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate (PubChem CID 71077365) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate
PubChem CID71077365
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Namemethyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate
SMILESCOC(=O)c1cc2cc(Cl)cc(CNC(=O)C(C)c3ccccc3)c2nc1OC
InChIInChI=1S/C22H21ClN2O4/c1-13(14-7-5-4-6-8-14)20(26)24-12-16-10-17(23)9-15-11-18(22(27)29-3)21(28-2)25-19(15)16/h4-11,13H,12H2,1-3H3,(H,24,26)
InChIKeyZPGYPYKWXUJDKG-UHFFFAOYSA-N
XLogP4.10
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate with MolForge

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Related Compounds

methyl 6-chloro-2-methoxy-8-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]quinoline-3-carboxylate
CID 71077137
methyl 6-chloro-2-methoxy-8-[[(2-methoxybenzoyl)amino]methyl]quinoline-3-carboxylate
CID 71077628
methyl 6-chloro-8-[[(3-chlorobenzoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077746
methyl 6-chloro-8-[[(3-ethoxy-3-oxopropanoyl)amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077222
methyl 6-chloro-2-methoxy-8-[(pyridin-3-ylcarbamoylamino)methyl]quinoline-3-carboxylate
CID 71077473
methyl 6-chloro-8-[[[2-(4-fluoro-2-methylphenyl)acetyl]amino]methyl]-2-methoxyquinoline-3-carboxylate
CID 71077502
methyl 6-chloro-2-methoxy-8-[[[2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]acetyl]amino]methyl]quinoline-3-carboxylate
CID 71077755
(2S)-N-[(3-methoxy-5-methylpyrazin-2-yl)methyl]-2-phenylpropanamide
CID 122652250
N-benzyl-2-(4-methoxyphenyl)propanamide
CID 102432443
methyl 4,5-dichloro-2-(2-phenylpropanoylamino)benzoate
CID 68815872
methyl 8-[[acetyl(triazol-1-yl)amino]methyl]-6-chloro-2-methoxyquinoline-3-carboxylate
CID 123140995
2-(3-chlorophenyl)-N-[(3-methyl-4-pyridinyl)methyl]propanamide
CID 167839767

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate?
The IUPAC name of methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate (CID 71077365) is methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate?
The canonical SMILES for methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate is COC(=O)c1cc2cc(Cl)cc(CNC(=O)C(C)c3ccccc3)c2nc1OC.
What is the InChIKey of methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate?
The InChIKey is ZPGYPYKWXUJDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(14-7-5-4-6-8-14)20(26)24-12-16-10-17(23)9-15-11-18(22(27)29-3)21(28-2)25-19(15)16/h4-11,13H,12H2,1-3H3,(H,24,26).
What are the key properties of methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate?
methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate has a molecular weight of 412.87 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-2-methoxy-8-[(2-phenylpropanoylamino)methyl]quinoline-3-carboxylate is sourced from PubChem (CID 71077365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).