ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate

C23H21N3O5 — CID 40613875

IUPACethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C23H21N3O5/c1-2-29-23(28)20-19(14-8-10-16(11-9-14)30-13-18(25)27)17(12-24)22(26)31-21(20)15-6-4-3-5-7-15/h3-11,19H,2,13,26H2,1H3,(H2,25,27)/t19-/m1/s1
InChIKeyAIIZSFXGGPQDCG-LJQANCHMSA-N
MW419.44 g/mol
LogP2.33
Rot. Bonds7

About ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate

ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 40613875) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
PubChem CID40613875
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Nameethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1ccc(OCC(N)=O)cc1
InChIInChI=1S/C23H21N3O5/c1-2-29-23(28)20-19(14-8-10-16(11-9-14)30-13-18(25)27)17(12-24)22(26)31-21(20)15-6-4-3-5-7-15/h3-11,19H,2,13,26H2,1H3,(H2,25,27)/t19-/m1/s1
InChIKeyAIIZSFXGGPQDCG-LJQANCHMSA-N
XLogP2.33
TPSA137.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4R)-6-amino-5-cyano-4-(3,5-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1239535
ethyl 6-amino-5-cyano-4-(3,4-dichlorophenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3121290
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4S)-6-amino-5-cyano-4-(2-fluoro-5-methoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 1003194
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-4-[4-[(2-bromophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391876
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-4-[4-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-2-methyl-4-(4-octoxyphenyl)-4H-pyran-3-carboxylate
CID 169390401

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate (CID 40613875) is ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)[C@H]1c1ccc(OCC(N)=O)cc1.
What is the InChIKey of ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is AIIZSFXGGPQDCG-LJQANCHMSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-2-29-23(28)20-19(14-8-10-16(11-9-14)30-13-18(25)27)17(12-24)22(26)31-21(20)15-6-4-3-5-7-15/h3-11,19H,2,13,26H2,1H3,(H2,25,27)/t19-/m1/s1.
What are the key properties of ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate?
ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-6-amino-4-[4-(2-amino-2-oxoethoxy)phenyl]-5-cyano-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 40613875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).