2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid

C23H16N4O4 — CID 168549217

IUPAC2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C23H16N4O4/c1-31-23(30)21-20(25)14(11-24)12-27(21)15-8-6-13(7-9-15)19-10-17(22(28)29)16-4-2-3-5-18(16)26-19/h2-10,12H,25H2,1H3,(H,28,29)
InChIKeyBIVYMHHUEYIHAG-UHFFFAOYSA-N
MW412.41 g/mol
LogP3.63
Rot. Bonds4

About 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid

2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid (PubChem CID 168549217) has the molecular formula C23H16N4O4 and a molecular weight of 412.41 g/mol. Its IUPAC name is 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
PubChem CID168549217
Molecular FormulaC23H16N4O4
Molecular Weight412.41 g/mol
Exact Mass412.12
IUPAC Name2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1
InChIInChI=1S/C23H16N4O4/c1-31-23(30)21-20(25)14(11-24)12-27(21)15-8-6-13(7-9-15)19-10-17(22(28)29)16-4-2-3-5-18(16)26-19/h2-10,12H,25H2,1H3,(H,28,29)
InChIKeyBIVYMHHUEYIHAG-UHFFFAOYSA-N
XLogP3.63
TPSA131.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.41
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546636
methyl 3-amino-4-cyano-1-(4-pyrimidin-2-ylphenyl)pyrrole-2-carboxylate
CID 168546420
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
methyl 3-amino-4-cyano-1-[4-(8-methylimidazo[1,2-a]pyridin-2-yl)phenyl]pyrrole-2-carboxylate
CID 168546639
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[4-[5-(hydroxymethyl)-1,2-oxazol-3-yl]phenyl]pyrrole-2-carboxylate
CID 168549615
methyl 3-amino-4-cyano-1-[4-(4-methylphenoxy)phenyl]pyrrole-2-carboxylate
CID 168545889
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[4-(1,3,4-oxadiazol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168511920
methyl 3-amino-4-cyano-1-(4-dibenzofuran-4-ylphenyl)pyrrole-2-carboxylate
CID 168546001

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid?
The IUPAC name of 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid (CID 168549217) is 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid.
What is the SMILES notation for 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid?
The canonical SMILES for 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(=O)O)c3ccccc3n2)cc1.
What is the InChIKey of 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid?
The InChIKey is BIVYMHHUEYIHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16N4O4/c1-31-23(30)21-20(25)14(11-24)12-27(21)15-8-6-13(7-9-15)19-10-17(22(28)29)16-4-2-3-5-18(16)26-19/h2-10,12H,25H2,1H3,(H,28,29).
What are the key properties of 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid?
2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid has a molecular weight of 412.41 g/mol, XLogP of 3.63, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 168549217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).