methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

C24H24N2O5 — CID 1036495

IUPACmethyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOc1cccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1OCc1ccccc1
InChIInChI=1S/C24H24N2O5/c1-4-29-19-12-8-11-17(22(19)30-14-16-9-6-5-7-10-16)21-18(13-25)23(26)31-15(2)20(21)24(27)28-3/h5-12,21H,4,14,26H2,1-3H3/t21-/m1/s1
InChIKeyVBCPEYJAZGECEK-OAQYLSRUSA-N
MW420.47 g/mol
LogP3.92
Rot. Bonds7

About methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate

methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (PubChem CID 1036495) has the molecular formula C24H24N2O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
PubChem CID1036495
Molecular FormulaC24H24N2O5
Molecular Weight420.47 g/mol
Exact Mass420.17
IUPAC Namemethyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
SMILESCCOc1cccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1OCc1ccccc1
InChIInChI=1S/C24H24N2O5/c1-4-29-19-12-8-11-17(22(19)30-14-16-9-6-5-7-10-16)21-18(13-25)23(26)31-15(2)20(21)24(27)28-3/h5-12,21H,4,14,26H2,1-3H3/t21-/m1/s1
InChIKeyVBCPEYJAZGECEK-OAQYLSRUSA-N
XLogP3.92
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090
methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
methyl (4R)-6-amino-5-cyano-4-[2-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1036497
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-2-methyl-4-(2-methyl-4-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 169390505
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
methyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-(2-methoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 7332615
ethyl 6-amino-5-cyano-4-[2-(2,2-difluoroethoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392230
ethyl 6-amino-5-cyano-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391658
ethyl 6-amino-5-cyano-4-[2-(3-cyanopropoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392011
methyl (4R)-6-amino-5-cyano-4-(2-fluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 682282
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658

Frequently Asked Questions

What is the IUPAC name of methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate (CID 1036495) is methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is CCOc1cccc([C@@H]2C(C#N)=C(N)OC(C)=C2C(=O)OC)c1OCc1ccccc1.
What is the InChIKey of methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is VBCPEYJAZGECEK-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H24N2O5/c1-4-29-19-12-8-11-17(22(19)30-14-16-9-6-5-7-10-16)21-18(13-25)23(26)31-15(2)20(21)24(27)28-3/h5-12,21H,4,14,26H2,1-3H3/t21-/m1/s1.
What are the key properties of methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate?
methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 420.47 g/mol, XLogP of 3.92, 7 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-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1036495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).