methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate

C17H14N4O3 — CID 168549161

IUPACmethyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2cc(OC)cnc12
InChIInChI=1S/C17H14N4O3/c1-23-12-6-10-4-3-5-13(15(10)20-8-12)21-9-11(7-18)14(19)16(21)17(22)24-2/h3-6,8-9H,19H2,1-2H3
InChIKeySGLRWOPNKOODPT-UHFFFAOYSA-N
MW322.32 g/mol
LogP2.27
Rot. Bonds3

About methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate

methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate (PubChem CID 168549161) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate
PubChem CID168549161
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Namemethyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate
SMILESCOC(=O)c1c(N)c(C#N)cn1-c1cccc2cc(OC)cnc12
InChIInChI=1S/C17H14N4O3/c1-23-12-6-10-4-3-5-13(15(10)20-8-12)21-9-11(7-18)14(19)16(21)17(22)24-2/h3-6,8-9H,19H2,1-2H3
InChIKeySGLRWOPNKOODPT-UHFFFAOYSA-N
XLogP2.27
TPSA103.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 3-amino-1-(2H-benzotriazol-4-yl)-4-cyanopyrrole-2-carboxylate
CID 168546707
methyl 3-amino-4-cyano-1-(2,4-dimethoxyphenyl)pyrrole-2-carboxylate
CID 168550143
methyl 3-amino-4-cyano-1-(2,3-dimethylphenyl)pyrrole-2-carboxylate
CID 168546086
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-methoxyphenoxy)phenyl]pyrrole-2-carboxylate
CID 168546300
methyl 3-amino-4-cyano-1-[2-(hydroxymethyl)phenyl]pyrrole-2-carboxylate
CID 168550467
methyl 3-amino-4-cyano-1-(3-methyl-2-phenoxyphenyl)pyrrole-2-carboxylate
CID 168548362
methyl 3-amino-4-cyano-1-[3-(3-trimethoxysilylpropoxy)phenyl]pyrrole-2-carboxylate
CID 168549536
methyl 3-amino-4-cyano-1-[2-(pyridin-2-ylmethoxy)phenyl]pyrrole-2-carboxylate
CID 168547239
methyl 3-amino-1-[2-(3-chlorophenoxy)phenyl]-4-cyanopyrrole-2-carboxylate
CID 168547279
methyl 3-amino-4-cyano-1-[3-(6-methoxy-2-pyridinyl)phenyl]pyrrole-2-carboxylate
CID 168547232
methyl 3-amino-4-cyano-1-[2-fluoro-3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 168545799

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate?
The IUPAC name of methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate (CID 168549161) is methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate.
What is the SMILES notation for methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate?
The canonical SMILES for methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate is COC(=O)c1c(N)c(C#N)cn1-c1cccc2cc(OC)cnc12.
What is the InChIKey of methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate?
The InChIKey is SGLRWOPNKOODPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-23-12-6-10-4-3-5-13(15(10)20-8-12)21-9-11(7-18)14(19)16(21)17(22)24-2/h3-6,8-9H,19H2,1-2H3.
What are the key properties of methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate?
methyl 3-amino-4-cyano-1-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 2.27, 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-(3-methoxyquinolin-8-yl)pyrrole-2-carboxylate is sourced from PubChem (CID 168549161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).