methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate

C17H18N2O5 — CID 829231

IUPACmethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(O)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C17H18N2O5/c1-4-12-15(17(21)23-3)14(10(8-18)16(19)24-12)9-5-6-11(20)13(7-9)22-2/h5-7,14,20H,4,19H2,1-3H3/t14-/m1/s1
InChIKeyZXWGAESYTOVIRD-CQSZACIVSA-N
MW330.34 g/mol
LogP2.05
Rot. Bonds4

About methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate

methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 829231) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID829231
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Namemethyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(O)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C17H18N2O5/c1-4-12-15(17(21)23-3)14(10(8-18)16(19)24-12)9-5-6-11(20)13(7-9)22-2/h5-7,14,20H,4,19H2,1-3H3/t14-/m1/s1
InChIKeyZXWGAESYTOVIRD-CQSZACIVSA-N
XLogP2.05
TPSA114.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-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 (4S)-6-amino-5-cyano-2-ethyl-4-(4-methoxyphenyl)-4H-pyran-3-carboxylate
CID 51563827
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
methyl (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
methyl (7S)-5-amino-6-cyano-7-(4-hydroxy-3-methoxyphenyl)-2-methyl-7H-thieno[3,2-b]pyran-3-carboxylate
CID 7596270
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
methyl (4R)-6-amino-5-cyano-4-(2,4-dichlorophenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 7123408

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate (CID 829231) is methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(O)c(OC)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is ZXWGAESYTOVIRD-CQSZACIVSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-4-12-15(17(21)23-3)14(10(8-18)16(19)24-12)9-5-6-11(20)13(7-9)22-2/h5-7,14,20H,4,19H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 330.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 829231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).