(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile

C17H18N2O3 — CID 968125

IUPAC(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(N)OC(C)=C1C(C)=O
InChIInChI=1S/C17H18N2O3/c1-4-21-14-8-6-5-7-12(14)16-13(9-18)17(19)22-11(3)15(16)10(2)20/h5-8,16H,4,19H2,1-3H3/t16-/m1/s1
InChIKeyFGACTDZRJCGRRB-MRXNPFEDSA-N
MW298.34 g/mol
LogP2.76
Rot. Bonds4

About (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile

(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile (PubChem CID 968125) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile.

Molecular Properties

Compound Name(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
PubChem CID968125
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
SMILESCCOc1ccccc1[C@@H]1C(C#N)=C(N)OC(C)=C1C(C)=O
InChIInChI=1S/C17H18N2O3/c1-4-21-14-8-6-5-7-12(14)16-13(9-18)17(19)22-11(3)15(16)10(2)20/h5-8,16H,4,19H2,1-3H3/t16-/m1/s1
InChIKeyFGACTDZRJCGRRB-MRXNPFEDSA-N
XLogP2.76
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
ethyl 6-amino-5-cyano-4-[2-(cyclopropylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390658
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
(4R)-5-acetyl-2-amino-4-(2-bromophenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 8610749
[2-(5-acetyl-2-amino-3-cyano-6-methyl-4H-pyran-4-yl)phenyl] 4-methylbenzenesulfonate
CID 139237704
ethyl 6-amino-5-cyano-4-[2-(dimethylcarbamoyloxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391948
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-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
methyl 6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4308090
methyl (4R)-6-amino-5-cyano-4-(3-ethoxy-2-phenylmethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 1036495
ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 169391364

Frequently Asked Questions

What is the IUPAC name of (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The IUPAC name of (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile (CID 968125) is (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile.
What is the SMILES notation for (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The canonical SMILES for (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile is CCOc1ccccc1[C@@H]1C(C#N)=C(N)OC(C)=C1C(C)=O.
What is the InChIKey of (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
The InChIKey is FGACTDZRJCGRRB-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-4-21-14-8-6-5-7-12(14)16-13(9-18)17(19)22-11(3)15(16)10(2)20/h5-8,16H,4,19H2,1-3H3/t16-/m1/s1.
What are the key properties of (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile?
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile has a molecular weight of 298.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile is sourced from PubChem (CID 968125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).