methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate

C22H23N3O5 — CID 164899928

IUPACmethyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Nc2ccc3cc(OC)c(O)cc3n2)cc1)NC(C)=O
InChIInChI=1S/C22H23N3O5/c1-13(26)23-18(22(28)30-3)10-14-4-7-16(8-5-14)24-21-9-6-15-11-20(29-2)19(27)12-17(15)25-21/h4-9,11-12,18,27H,10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyPQVXKNPEEQLSFE-UHFFFAOYSA-N
MW409.44 g/mol
LogP2.91
Rot. Bonds7

About methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate

methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate (PubChem CID 164899928) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate
PubChem CID164899928
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Namemethyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate
SMILESCOC(=O)C(Cc1ccc(Nc2ccc3cc(OC)c(O)cc3n2)cc1)NC(C)=O
InChIInChI=1S/C22H23N3O5/c1-13(26)23-18(22(28)30-3)10-14-4-7-16(8-5-14)24-21-9-6-15-11-20(29-2)19(27)12-17(15)25-21/h4-9,11-12,18,27H,10H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyPQVXKNPEEQLSFE-UHFFFAOYSA-N
XLogP2.91
TPSA109.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate with MolForge

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Related Compounds

methyl (2S)-2-acetamido-3-(4-methoxyphenyl)propanoate
CID 6950955
methyl (2S)-2-acetamido-3-(3,4-dihydroxyphenyl)propanoate
CID 57243303
methyl (2S)-2-acetamido-3-(4-hydroxyphenyl)propanoate;hydrate
CID 56777278
methyl (2R)-2-acetamido-3-(3-acetyloxy-4-methoxyphenyl)propanoate
CID 11565804
methyl 2-acetamido-3-(3-formyl-4-methoxyphenyl)propanoate
CID 591170
methyl (2R)-2-acetamido-3-(4-acetyloxyphenyl)propanoate
CID 11818302
methyl (2S)-2-(hydroxyamino)-3-(4-methoxyphenyl)propanoate
CID 10955237
methyl (2R)-2-(2,2-dimethylpropanoylamino)-3-(4-methoxyphenyl)propanoate
CID 175334706
ethane;methyl 2-acetamido-3-phenylpropanoate;N-methylmethanamine
CID 91439308
methyl (2R)-2-benzamido-3-(4-hydroxy-3-methoxyphenyl)propanoate
CID 720743
methyl (2S)-2-[[(2R)-2-[[(2S)-2-acetamido-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(3,4-dihydroxyphenyl)propanoate
CID 25194669
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate?
The IUPAC name of methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate (CID 164899928) is methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate.
What is the SMILES notation for methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate?
The canonical SMILES for methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate is COC(=O)C(Cc1ccc(Nc2ccc3cc(OC)c(O)cc3n2)cc1)NC(C)=O.
What is the InChIKey of methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate?
The InChIKey is PQVXKNPEEQLSFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-13(26)23-18(22(28)30-3)10-14-4-7-16(8-5-14)24-21-9-6-15-11-20(29-2)19(27)12-17(15)25-21/h4-9,11-12,18,27H,10H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate?
methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate has a molecular weight of 409.44 g/mol, XLogP of 2.91, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-3-[4-[(7-hydroxy-6-methoxyquinolin-2-yl)amino]phenyl]propanoate is sourced from PubChem (CID 164899928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).