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

C23H22N2O5 — CID 1239535

IUPACethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H22N2O5/c1-4-29-23(26)20-19(15-10-16(27-2)12-17(11-15)28-3)18(13-24)22(25)30-21(20)14-8-6-5-7-9-14/h5-12,19H,4,25H2,1-3H3/t19-/m1/s1
InChIKeyBQUVGFHAURUTFV-LJQANCHMSA-N
MW406.44 g/mol
LogP3.49
Rot. Bonds6

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

ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 1239535) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
PubChem CID1239535
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Nameethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1cc(OC)cc(OC)c1
InChIInChI=1S/C23H22N2O5/c1-4-29-23(26)20-19(15-10-16(27-2)12-17(11-15)28-3)18(13-24)22(25)30-21(20)14-8-6-5-7-9-14/h5-12,19H,4,25H2,1-3H3/t19-/m1/s1
InChIKeyBQUVGFHAURUTFV-LJQANCHMSA-N
XLogP3.49
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
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CID 1003194
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
CID 40613875
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl (4S)-6-amino-5-cyano-4-(3,5-dibromo-2-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1017415
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate (CID 1239535) is ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1cc(OC)cc(OC)c1.
What is the InChIKey of ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is BQUVGFHAURUTFV-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-4-29-23(26)20-19(15-10-16(27-2)12-17(11-15)28-3)18(13-24)22(25)30-21(20)14-8-6-5-7-9-14/h5-12,19H,4,25H2,1-3H3/t19-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1239535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).