2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid

C31H30N2O4 — CID 53323125

IUPAC2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2cnc3ccccc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C31H30N2O4/c1-3-33(31(36)21-9-10-21)19-25-16-22(24-17-23-6-4-5-7-28(23)32-18-24)11-12-26(25)27-14-20(15-30(34)35)8-13-29(27)37-2/h4-8,11-14,16-18,21H,3,9-10,15,19H2,1-2H3,(H,34,35)
InChIKeyXJASFYLHOFTMBH-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.96
Rot. Bonds9

About 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid

2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid (PubChem CID 53323125) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid
PubChem CID53323125
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid
SMILESCCN(Cc1cc(-c2cnc3ccccc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1
InChIInChI=1S/C31H30N2O4/c1-3-33(31(36)21-9-10-21)19-25-16-22(24-17-23-6-4-5-7-28(23)32-18-24)11-12-26(25)27-14-20(15-30(34)35)8-13-29(27)37-2/h4-8,11-14,16-18,21H,3,9-10,15,19H2,1-2H3,(H,34,35)
InChIKeyXJASFYLHOFTMBH-UHFFFAOYSA-N
XLogP5.96
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid with MolForge

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Related Compounds

2-(4-((8-(3-(Difluoromethoxy)phenyl)quinolin-6-yl)methoxy)phenyl)acetic acid
CID 46933993
Methyl 2-(4-((8-(3-methoxyphenyl)quinolin-6-yl)methoxy)phenyl)acetate
CID 49866268
((R)-5-Methoxy-1,2,3,4-tetrahydro-naphthalen-1-ylmethyl)-methyl-(2-quinolin-7-yl-ethyl)-amine
CID 10737264
2-(4-(3-(3-Benzyl-8-(trifluoromethyl)quinolin-4-yl)benzyloxy)-2,5-dimethylphenyl)acetic acid
CID 25227247
AM432 sodium
CID 50901657
2-(2''-((N-ethylcyclopropanecarboxamido)methyl)-4''-(5-fluoropyridin-2-yl)-6-methoxybiphenyl-3-yl)acetic acid
CID 53321816
2-[3-ethoxy-4-[5-fluoro-2-(3-pyridin-2-ylpropanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89648554
2-[4-[5-fluoro-2-[3-(1-methylindol-3-yl)propanoyl]-3,4-dihydro-1H-isoquinolin-8-yl]-3-methoxyphenyl]acetic acid
CID 89649262
2-[3-ethoxy-4-[5-fluoro-2-(3-pyridin-2-ylbutanoyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89649289
2-[4-ethoxy-3-[5-fluoro-2-(2-pyridin-2-ylcyclopropanecarbonyl)-3,4-dihydro-1H-isoquinolin-8-yl]phenyl]acetic acid
CID 89651159
trans-(1R,2R)-N-[[5-(3-methoxyphenyl)isoquinolin-8-yl]methyl]-2-phenylcyclopropane-1-carboxamide
CID 11892264
(2S)-3-[4-(2-methoxyphenyl)phenyl]-2-[(1-quinolin-3-ylcyclopentanecarbonyl)amino]propanoic acid
CID 44308206

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid?
The IUPAC name of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid (CID 53323125) is 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid.
What is the SMILES notation for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid?
The canonical SMILES for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid is CCN(Cc1cc(-c2cnc3ccccc3c2)ccc1-c1cc(CC(=O)O)ccc1OC)C(=O)C1CC1.
What is the InChIKey of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid?
The InChIKey is XJASFYLHOFTMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O4/c1-3-33(31(36)21-9-10-21)19-25-16-22(24-17-23-6-4-5-7-28(23)32-18-24)11-12-26(25)27-14-20(15-30(34)35)8-13-29(27)37-2/h4-8,11-14,16-18,21H,3,9-10,15,19H2,1-2H3,(H,34,35).
What are the key properties of 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid?
2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid has a molecular weight of 494.59 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[[cyclopropanecarbonyl(ethyl)amino]methyl]-4-quinolin-3-ylphenyl]-4-methoxyphenyl]acetic acid is sourced from PubChem (CID 53323125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).