ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate

C30H29N3O3 — CID 169391270

IUPACethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C30H29N3O3/c1-5-35-30(34)27-21(4)36-29(32)26(18-31)28(27)22-12-14-23(15-13-22)33(24-10-6-8-19(2)16-24)25-11-7-9-20(3)17-25/h6-17,28H,5,32H2,1-4H3
InChIKeyZOOMSTQCYFBZCI-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.42
Rot. Bonds6

About ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate (PubChem CID 169391270) has the molecular formula C30H29N3O3 and a molecular weight of 479.58 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
PubChem CID169391270
Molecular FormulaC30H29N3O3
Molecular Weight479.58 g/mol
Exact Mass479.22
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1
InChIInChI=1S/C30H29N3O3/c1-5-35-30(34)27-21(4)36-29(32)26(18-31)28(27)22-12-14-23(15-13-22)33(24-10-6-8-19(2)16-24)25-11-7-9-20(3)17-25/h6-17,28H,5,32H2,1-4H3
InChIKeyZOOMSTQCYFBZCI-UHFFFAOYSA-N
XLogP6.42
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-N-methylanilino)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392337
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
ethyl 6-amino-4-(3-bromophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2831085
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate (CID 169391270) is ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N(c2cccc(C)c2)c2cccc(C)c2)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate?
The InChIKey is ZOOMSTQCYFBZCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N3O3/c1-5-35-30(34)27-21(4)36-29(32)26(18-31)28(27)22-12-14-23(15-13-22)33(24-10-6-8-19(2)16-24)25-11-7-9-20(3)17-25/h6-17,28H,5,32H2,1-4H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-2-methyl-4-[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).