ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

C23H31N3O3 — CID 169390872

IUPACethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN(C(C)C)C(C)C)cc1
InChIInChI=1S/C23H31N3O3/c1-7-28-23(27)20-16(6)29-22(25)19(12-24)21(20)18-10-8-17(9-11-18)13-26(14(2)3)15(4)5/h8-11,14-15,21H,7,13,25H2,1-6H3
InChIKeyKTQOHEUQDKVQIS-UHFFFAOYSA-N
MW397.52 g/mol
LogP3.95
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390872) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390872
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN(C(C)C)C(C)C)cc1
InChIInChI=1S/C23H31N3O3/c1-7-28-23(27)20-16(6)29-22(25)19(12-24)21(20)18-10-8-17(9-11-18)13-26(14(2)3)15(4)5/h8-11,14-15,21H,7,13,25H2,1-6H3
InChIKeyKTQOHEUQDKVQIS-UHFFFAOYSA-N
XLogP3.95
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-4-[4-(cyclopentyloxymethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390772
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391302
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-[4-(2-trimethylsilylethynyl)phenyl]-4H-pyran-3-carboxylate
CID 169390432
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390872) is ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(CN(C(C)C)C(C)C)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is KTQOHEUQDKVQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-7-28-23(27)20-16(6)29-22(25)19(12-24)21(20)18-10-8-17(9-11-18)13-26(14(2)3)15(4)5/h8-11,14-15,21H,7,13,25H2,1-6H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 3.95, 7 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-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).