methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate

C18H18N4O4 — CID 168546198

IUPACmethyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C18H18N4O4/c1-25-18(24)16-15(20)12(10-19)11-22(16)14-5-3-2-4-13(14)17(23)21-6-8-26-9-7-21/h2-5,11H,6-9,20H2,1H3
InChIKeyMVSHMWAFJSOEEP-UHFFFAOYSA-N
MW354.37 g/mol
LogP1.19
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate (PubChem CID 168546198) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
PubChem CID168546198
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)N1CCOCC1
InChIInChI=1S/C18H18N4O4/c1-25-18(24)16-15(20)12(10-19)11-22(16)14-5-3-2-4-13(14)17(23)21-6-8-26-9-7-21/h2-5,11H,6-9,20H2,1H3
InChIKeyMVSHMWAFJSOEEP-UHFFFAOYSA-N
XLogP1.19
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141
methyl 3-amino-4-cyano-1-[2-(morpholin-4-ylmethylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168547948
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168546919
methyl 3-amino-4-cyano-1-[2-(propan-2-ylcarbamoyl)phenyl]pyrrole-2-carboxylate
CID 168546714
methyl 3-amino-4-cyano-1-[2-(2-oxo-1,3-oxazolidin-3-yl)phenyl]pyrrole-2-carboxylate
CID 168549182
methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
CID 168548436
methyl 3-amino-4-cyano-1-(2-phenylmethoxycarbonylphenyl)pyrrole-2-carboxylate
CID 168549249
methyl 3-amino-4-cyano-1-[2-[(2,6-dichlorophenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547944
methyl 3-amino-4-cyano-1-[2-[(4-methylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168546398
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-[2-[(3-chloro-4-methylphenyl)carbamoyl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548560

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate (CID 168546198) is methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1ccccc1C(=O)N1CCOCC1.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate?
The InChIKey is MVSHMWAFJSOEEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-25-18(24)16-15(20)12(10-19)11-22(16)14-5-3-2-4-13(14)17(23)21-6-8-26-9-7-21/h2-5,11H,6-9,20H2,1H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 1.19, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168546198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).