ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate

C23H24N2O6 — CID 42583824

IUPACethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H24N2O6/c1-6-30-23(26)19-14(2)31-22(25-9-7-8-10-25)16(13-24)20(19)15-11-17(27-3)21(29-5)18(12-15)28-4/h7-12,20H,6H2,1-5H3/t20-/m1/s1
InChIKeyRIUKTOZFLSXPIA-HXUWFJFHSA-N
MW424.45 g/mol
LogP3.86
Rot. Bonds7

About ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate

ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate (PubChem CID 42583824) has the molecular formula C23H24N2O6 and a molecular weight of 424.45 g/mol. Its IUPAC name is ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
PubChem CID42583824
Molecular FormulaC23H24N2O6
Molecular Weight424.45 g/mol
Exact Mass424.16
IUPAC Nameethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C23H24N2O6/c1-6-30-23(26)19-14(2)31-22(25-9-7-8-10-25)16(13-24)20(19)15-11-17(27-3)21(29-5)18(12-15)28-4/h7-12,20H,6H2,1-5H3/t20-/m1/s1
InChIKeyRIUKTOZFLSXPIA-HXUWFJFHSA-N
XLogP3.86
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 5301854
ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7347089
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-thiophen-3-yl-4H-pyran-3-carboxylate
CID 7347532
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
CID 169391620
methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 5304473
ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391637
ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392072
ethyl 6-amino-4-[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4255021
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate (CID 42583824) is ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)[C@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
The InChIKey is RIUKTOZFLSXPIA-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H24N2O6/c1-6-30-23(26)19-14(2)31-22(25-9-7-8-10-25)16(13-24)20(19)15-11-17(27-3)21(29-5)18(12-15)28-4/h7-12,20H,6H2,1-5H3/t20-/m1/s1.
What are the key properties of ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate?
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate has a molecular weight of 424.45 g/mol, XLogP of 3.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 42583824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).