methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate

C18H17ClN4O4 — CID 168546919

IUPACmethyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H17ClN4O4/c1-26-18(25)16-15(21)12(9-20)10-23(16)14-8-11(2-3-13(14)19)17(24)22-4-6-27-7-5-22/h2-3,8,10H,4-7,21H2,1H3
InChIKeyLOOOZDYXQCAOIA-UHFFFAOYSA-N
MW388.81 g/mol
LogP1.84
Rot. Bonds3

About methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate

methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate (PubChem CID 168546919) has the molecular formula C18H17ClN4O4 and a molecular weight of 388.81 g/mol. Its IUPAC name is methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
PubChem CID168546919
Molecular FormulaC18H17ClN4O4
Molecular Weight388.81 g/mol
Exact Mass388.09
IUPAC Namemethyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(C(=O)N2CCOCC2)ccc1Cl
InChIInChI=1S/C18H17ClN4O4/c1-26-18(25)16-15(21)12(9-20)10-23(16)14-8-11(2-3-13(14)19)17(24)22-4-6-27-7-5-22/h2-3,8,10H,4-7,21H2,1H3
InChIKeyLOOOZDYXQCAOIA-UHFFFAOYSA-N
XLogP1.84
TPSA110.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.81
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(morpholine-4-carbonyl)phenyl]pyrrole-2-carboxylate
CID 168546198
methyl 3-amino-1-[2-chloro-5-(2-oxopyrrolidin-1-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548965
methyl 3-amino-4-cyano-1-(2,3,4-trichlorophenyl)pyrrole-2-carboxylate
CID 168546160
methyl 3-amino-1-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548745
methyl 3-amino-4-cyano-1-(2,3,4,5-tetrachlorophenyl)pyrrole-2-carboxylate
CID 168546358
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-1-[2-chloro-5-(2-chloro-1,1,2-trifluoroethoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547399
methyl 3-amino-4-cyano-1-(2-fluoro-6-morpholin-4-ylphenyl)pyrrole-2-carboxylate
CID 168548436
methyl 3-amino-1-(5-chloro-4-fluoro-2-hydroxyphenyl)-4-cyanopyrrole-2-carboxylate
CID 168547314
methyl 3-amino-1-(5-chloro-4-methoxycarbonyl-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168550232
methyl 3-amino-1-(5-carbamoyl-2-fluorophenyl)-4-cyanopyrrole-2-carboxylate
CID 168546522
methyl 3-amino-4-cyano-1-[2-[(2-morpholin-4-ylphenyl)carbamoyl]phenyl]pyrrole-2-carboxylate
CID 168547141

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate (CID 168546919) is methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(C(=O)N2CCOCC2)ccc1Cl.
What is the InChIKey of methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate?
The InChIKey is LOOOZDYXQCAOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN4O4/c1-26-18(25)16-15(21)12(9-20)10-23(16)14-8-11(2-3-13(14)19)17(24)22-4-6-27-7-5-22/h2-3,8,10H,4-7,21H2,1H3.
What are the key properties of methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate?
methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate has a molecular weight of 388.81 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-1-[2-chloro-5-(morpholine-4-carbonyl)phenyl]-4-cyanopyrrole-2-carboxylate is sourced from PubChem (CID 168546919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).