ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate

C22H29N3O4 — CID 169391302

IUPACethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC(C)C)c(CN(C)C)c1
InChIInChI=1S/C22H29N3O4/c1-7-27-22(26)19-14(4)29-21(24)17(11-23)20(19)15-8-9-18(28-13(2)3)16(10-15)12-25(5)6/h8-10,13,20H,7,12,24H2,1-6H3
InChIKeyYIOLALRQDKTYRK-UHFFFAOYSA-N
MW399.49 g/mol
LogP3.18
Rot. Bonds7

About ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169391302) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169391302
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Nameethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC(C)C)c(CN(C)C)c1
InChIInChI=1S/C22H29N3O4/c1-7-27-22(26)19-14(4)29-21(24)17(11-23)20(19)15-8-9-18(28-13(2)3)16(10-15)12-25(5)6/h8-10,13,20H,7,12,24H2,1-6H3
InChIKeyYIOLALRQDKTYRK-UHFFFAOYSA-N
XLogP3.18
TPSA97.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-5-cyano-4-[4-[[di(propan-2-yl)amino]methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390872
ethyl (4R)-6-amino-5-cyano-4-(3,4-difluorophenyl)-2-methyl-4H-pyran-3-carboxylate
CID 702305
ethyl 6-amino-5-cyano-2-methyl-4-[4-methyl-3-(3-methylbutoxy)phenyl]-4H-pyran-3-carboxylate
CID 169390975
ethyl 6-amino-5-cyano-4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391958
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
propan-2-yl (4R)-6-amino-4-(1,3-benzodioxol-5-yl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 7125406
ethyl 6-amino-5-cyano-4-(3-hydroxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 5132156
ethyl 6-amino-5-cyano-2-methyl-4-(1-propan-2-ylindol-5-yl)-4H-pyran-3-carboxylate
CID 169391909
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392052
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169391302) is ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC(C)C)c(CN(C)C)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YIOLALRQDKTYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O4/c1-7-27-22(26)19-14(4)29-21(24)17(11-23)20(19)15-8-9-18(28-13(2)3)16(10-15)12-25(5)6/h8-10,13,20H,7,12,24H2,1-6H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 399.49 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).