methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate

C23H17N5O3 — CID 168546636

IUPACmethyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1
InChIInChI=1S/C23H17N5O3/c1-31-23(30)21-20(25)14(11-24)12-28(21)15-8-6-13(7-9-15)19-10-17(22(26)29)16-4-2-3-5-18(16)27-19/h2-10,12H,25H2,1H3,(H2,26,29)
InChIKeyUNTDDZLQAYCRMD-UHFFFAOYSA-N
MW411.42 g/mol
LogP3.03
Rot. Bonds4

About methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168546636) has the molecular formula C23H17N5O3 and a molecular weight of 411.42 g/mol. Its IUPAC name is methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168546636
Molecular FormulaC23H17N5O3
Molecular Weight411.42 g/mol
Exact Mass411.13
IUPAC Namemethyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1
InChIInChI=1S/C23H17N5O3/c1-31-23(30)21-20(25)14(11-24)12-28(21)15-8-6-13(7-9-15)19-10-17(22(26)29)16-4-2-3-5-18(16)27-19/h2-10,12H,25H2,1H3,(H2,26,29)
InChIKeyUNTDDZLQAYCRMD-UHFFFAOYSA-N
XLogP3.03
TPSA137.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.42
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate with MolForge

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Related Compounds

2-[4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)phenyl]quinoline-4-carboxylic acid
CID 168549217
methyl 3-amino-4-cyano-1-[4-(1H-indol-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549528
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-(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
methyl 3-amino-4-cyano-1-[4-[3-(trifluoromethyl)phenyl]phenyl]pyrrole-2-carboxylate
CID 168547100
4-(3-amino-4-cyano-2-methoxycarbonylpyrrol-1-yl)-2-hydroxybenzoic acid
CID 168511718

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168546636) is methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(-c2cc(C(N)=O)c3ccccc3n2)cc1.
What is the InChIKey of methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is UNTDDZLQAYCRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N5O3/c1-31-23(30)21-20(25)14(11-24)12-28(21)15-8-6-13(7-9-15)19-10-17(22(26)29)16-4-2-3-5-18(16)27-19/h2-10,12H,25H2,1H3,(H2,26,29).
What are the key properties of methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 411.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[4-(4-carbamoylquinolin-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).