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

C18H20N2O5 — CID 1227177

IUPACmethyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C18H20N2O5/c1-5-12-16(18(21)24-4)15(11(9-19)17(20)25-12)10-6-7-13(22-2)14(8-10)23-3/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1
InChIKeyBBVLPDQQCCASOC-OAHLLOKOSA-N
MW344.37 g/mol
LogP2.35
Rot. Bonds5

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

methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 1227177) has the molecular formula C18H20N2O5 and a molecular weight of 344.37 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
PubChem CID1227177
Molecular FormulaC18H20N2O5
Molecular Weight344.37 g/mol
Exact Mass344.14
IUPAC Namemethyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
SMILESCCC1=C(C(=O)OC)[C@H](c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1
InChIInChI=1S/C18H20N2O5/c1-5-12-16(18(21)24-4)15(11(9-19)17(20)25-12)10-6-7-13(22-2)14(8-10)23-3/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1
InChIKeyBBVLPDQQCCASOC-OAHLLOKOSA-N
XLogP2.35
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4R)-6-amino-5-cyano-2-ethyl-4-(4-hydroxy-3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 829231
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
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 (4R)-6-amino-4-(3-chloro-4-methoxyphenyl)-5-cyano-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 1474826
methyl 6-amino-5-cyano-4-(2,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate
CID 3773376
ethyl (4S)-6-amino-2-[[5-[[(4S)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-3-ethoxycarbonyl-4H-pyran-2-yl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]-5-cyano-4-(3,4-dimethoxyphenyl)-4H-pyran-3-carboxylate
CID 99653540
ethyl 6-amino-4-[4-(2-amino-2-oxoethoxy)-3-methoxyphenyl]-5-cyano-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 3279269
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
ethyl (4S)-6-amino-5-cyano-4-(4-methoxy-3-methylphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 30617660
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate (CID 1227177) is methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate is CCC1=C(C(=O)OC)[C@H](c2ccc(OC)c(OC)c2)C(C#N)=C(N)O1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is BBVLPDQQCCASOC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H20N2O5/c1-5-12-16(18(21)24-4)15(11(9-19)17(20)25-12)10-6-7-13(22-2)14(8-10)23-3/h6-8,15H,5,20H2,1-4H3/t15-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 344.37 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1227177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).