methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate

C22H18N4O3 — CID 168548888

IUPACmethyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(-c2nc3cc(C)ccc3o2)ccc1C
InChIInChI=1S/C22H18N4O3/c1-12-4-7-18-16(8-12)25-21(29-18)14-6-5-13(2)17(9-14)26-11-15(10-23)19(24)20(26)22(27)28-3/h4-9,11H,24H2,1-3H3
InChIKeyLFYZZGPEPMNYLC-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.14
Rot. Bonds3

About methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate (PubChem CID 168548888) has the molecular formula C22H18N4O3 and a molecular weight of 386.41 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
PubChem CID168548888
Molecular FormulaC22H18N4O3
Molecular Weight386.41 g/mol
Exact Mass386.14
IUPAC Namemethyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cc(-c2nc3cc(C)ccc3o2)ccc1C
InChIInChI=1S/C22H18N4O3/c1-12-4-7-18-16(8-12)25-21(29-18)14-6-5-13(2)17(9-14)26-11-15(10-23)19(24)20(26)22(27)28-3/h4-9,11H,24H2,1-3H3
InChIKeyLFYZZGPEPMNYLC-UHFFFAOYSA-N
XLogP4.14
TPSA107.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-amino-4-cyano-1-[2-(3,4-dichlorophenyl)-1,3-benzoxazol-5-yl]pyrrole-2-carboxylate
CID 168548507
methyl 3-amino-1-[3-(5-chloro-1,3-benzoxazol-2-yl)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168548744
methyl 3-amino-4-cyano-1-[2-methyl-5-(7-methylimidazo[1,2-a]pyridin-2-yl)phenyl]pyrrole-2-carboxylate
CID 168549645
methyl 3-amino-4-cyano-1-(2-phenyl-1,3-benzoxazol-6-yl)pyrrole-2-carboxylate
CID 168548108
methyl 3-amino-1-(5-chloro-2-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168511754
methyl 3-amino-4-cyano-1-[2-(4-methoxyphenyl)-6-methylbenzotriazol-5-yl]pyrrole-2-carboxylate
CID 168547980
methyl 3-amino-4-cyano-1-[4-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168548512
methyl 3-amino-4-cyano-1-[3-(3,4-dimethylphenyl)phenyl]pyrrole-2-carboxylate
CID 168546775
methyl 3-amino-1-(5-chloro-2-cyano-4-methylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168549836
methyl 3-amino-4-cyano-1-[2-(difluoromethoxy)-5-methylphenyl]pyrrole-2-carboxylate
CID 168547865
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
methyl 3-amino-1-(2-bromo-4-methoxycarbonylphenyl)-4-cyanopyrrole-2-carboxylate
CID 168545783

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate (CID 168548888) is methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cc(-c2nc3cc(C)ccc3o2)ccc1C.
What is the InChIKey of methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate?
The InChIKey is LFYZZGPEPMNYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3/c1-12-4-7-18-16(8-12)25-21(29-18)14-6-5-13(2)17(9-14)26-11-15(10-23)19(24)20(26)22(27)28-3/h4-9,11H,24H2,1-3H3.
What are the key properties of methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-[2-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate has a molecular weight of 386.41 g/mol, XLogP of 4.14, 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-methyl-5-(5-methyl-1,3-benzoxazol-2-yl)phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 168548888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).