methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

C17H18N2O5 — CID 2893094

IUPACmethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18N2O5/c1-9-14(17(20)23-4)15(11(8-18)16(19)24-9)10-5-6-12(21-2)13(7-10)22-3/h5-7,15H,19H2,1-4H3
InChIKeyTZSJGNZNIHEPCN-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.96
Rot. Bonds4

About methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 2893094) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID2893094
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1
InChIInChI=1S/C17H18N2O5/c1-9-14(17(20)23-4)15(11(8-18)16(19)24-9)10-5-6-12(21-2)13(7-10)22-3/h5-7,15H,19H2,1-4H3
InChIKeyTZSJGNZNIHEPCN-UHFFFAOYSA-N
XLogP1.96
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-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 (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 1227177
methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 829231
(4S)-5-acetyl-2-amino-4-(3-bromo-4-methoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610818
methyl (4S)-6-amino-4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 995715
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 2893094) is methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(OC)c1.
What is the InChIKey of methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is TZSJGNZNIHEPCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-9-14(17(20)23-4)15(11(8-18)16(19)24-9)10-5-6-12(21-2)13(7-10)22-3/h5-7,15H,19H2,1-4H3.
What are the key properties of methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2893094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).