methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate

C20H22N4O6 — CID 168548702

IUPACmethyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C20H22N4O6/c1-27-16-9-14(24-11-13(10-21)18(22)19(24)20(26)28-2)3-4-15(16)30-12-17(25)23-5-7-29-8-6-23/h3-4,9,11H,5-8,12,22H2,1-2H3
InChIKeyRGSDALLBXHIYKV-UHFFFAOYSA-N
MW414.42 g/mol
LogP0.96
Rot. Bonds6

About methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate (PubChem CID 168548702) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate
PubChem CID168548702
Molecular FormulaC20H22N4O6
Molecular Weight414.42 g/mol
Exact Mass414.15
IUPAC Namemethyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccc(OCC(=O)N2CCOCC2)c(OC)c1
InChIInChI=1S/C20H22N4O6/c1-27-16-9-14(24-11-13(10-21)18(22)19(24)20(26)28-2)3-4-15(16)30-12-17(25)23-5-7-29-8-6-23/h3-4,9,11H,5-8,12,22H2,1-2H3
InChIKeyRGSDALLBXHIYKV-UHFFFAOYSA-N
XLogP0.96
TPSA129.04 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-amino-4-cyano-1-(3-iodo-4-methoxyphenyl)pyrrole-2-carboxylate
CID 168545828
methyl 3-amino-4-cyano-1-(3,4,5-trimethoxyphenyl)pyrrole-2-carboxylate
CID 168511791
dimethyl 6-amino-5-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-4-phenyl-4H-pyridine-2,3-dicarboxylate
CID 168644136
methyl 3-amino-4-cyano-1-(4-methyl-3-morpholin-4-ylsulfonylphenyl)pyrrole-2-carboxylate
CID 168548629
3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 2363825
methyl 3-amino-1-(2H-benzotriazol-5-yl)-4-cyanopyrrole-2-carboxylate
CID 168546431
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-4-cyano-1-[3-fluoro-4-(2-methoxyethoxy)phenyl]pyrrole-2-carboxylate
CID 168548305
[(1S)-1-cyanoethyl] 3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7277925
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546919
methyl 1-[3-(1-adamantyl)-4-methoxyphenyl]-3-amino-4-cyanopyrrole-2-carboxylate
CID 168550223
2-(4-bromo-2-methoxyphenoxy)-1-morpholin-4-ylethanone
CID 169336855

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate (CID 168548702) is methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccc(OCC(=O)N2CCOCC2)c(OC)c1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate?
The InChIKey is RGSDALLBXHIYKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-27-16-9-14(24-11-13(10-21)18(22)19(24)20(26)28-2)3-4-15(16)30-12-17(25)23-5-7-29-8-6-23/h3-4,9,11H,5-8,12,22H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate has a molecular weight of 414.42 g/mol, XLogP of 0.96, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[3-methoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).