2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid

C24H21N3O6 — CID 168565214

IUPAC2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(Nc2cccc(-c3cc(C(=O)O)c4ccccc4n3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C24H21N3O6/c1-33-24(32)18-13-27(9-10-28)22(29)21(18)25-15-6-4-5-14(11-15)20-12-17(23(30)31)16-7-2-3-8-19(16)26-20/h2-8,11-12,25,28H,9-10,13H2,1H3,(H,30,31)
InChIKeyMVWDXKINJKXMEJ-UHFFFAOYSA-N
MW447.45 g/mol
LogP2.27
Rot. Bonds7

About 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid

2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 168565214) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
PubChem CID168565214
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)C1=C(Nc2cccc(-c3cc(C(=O)O)c4ccccc4n3)c2)C(=O)N(CCO)C1
InChIInChI=1S/C24H21N3O6/c1-33-24(32)18-13-27(9-10-28)22(29)21(18)25-15-6-4-5-14(11-15)20-12-17(23(30)31)16-7-2-3-8-19(16)26-20/h2-8,11-12,25,28H,9-10,13H2,1H3,(H,30,31)
InChIKeyMVWDXKINJKXMEJ-UHFFFAOYSA-N
XLogP2.27
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid with MolForge

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Related Compounds

methyl 4-(acridin-9-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560986
methyl 1-(2-hydroxyethyl)-4-[3-(2-methyltetrazol-5-yl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561043
4-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-methoxybenzoic acid
CID 168565224
5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-1H-indazole-3-carboxylic acid
CID 168562118
methyl 4-[3-(ethoxycarbonylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565758
methyl 1-(2-hydroxyethyl)-4-[3-(3-methoxy-3-oxopropyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561848
methyl 4-[3-(2,2-difluorocyclopropyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562747
methyl 4-(3H-benzimidazol-5-ylamino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562430
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-5-oxo-4-[(2-pyridin-3-yl-3H-benzimidazol-5-yl)amino]-2H-pyrrole-3-carboxylate
CID 168563506
2-[3-(carbamothioylamino)phenyl]quinoline-4-carboxylic acid
CID 169357218

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid (CID 168565214) is 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid is COC(=O)C1=C(Nc2cccc(-c3cc(C(=O)O)c4ccccc4n3)c2)C(=O)N(CCO)C1.
What is the InChIKey of 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid?
The InChIKey is MVWDXKINJKXMEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-33-24(32)18-13-27(9-10-28)22(29)21(18)25-15-6-4-5-14(11-15)20-12-17(23(30)31)16-7-2-3-8-19(16)26-20/h2-8,11-12,25,28H,9-10,13H2,1H3,(H,30,31).
What are the key properties of 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid?
2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 447.45 g/mol, XLogP of 2.27, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 168565214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).