ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate

C20H23N3O3 — CID 169391400

IUPACethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(N2CCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-3-25-20(24)17-13(2)26-19(22)16(12-21)18(17)14-7-6-8-15(11-14)23-9-4-5-10-23/h6-8,11,18H,3-5,9-10,22H2,1-2H3
InChIKeyHPNDNGGQPVAHPS-UHFFFAOYSA-N
MW353.42 g/mol
LogP2.93
Rot. Bonds4

About ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate (PubChem CID 169391400) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
PubChem CID169391400
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(N2CCCC2)c1
InChIInChI=1S/C20H23N3O3/c1-3-25-20(24)17-13(2)26-19(22)16(12-21)18(17)14-7-6-8-15(11-14)23-9-4-5-10-23/h6-8,11,18H,3-5,9-10,22H2,1-2H3
InChIKeyHPNDNGGQPVAHPS-UHFFFAOYSA-N
XLogP2.93
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-(3-fluoro-4-pyrrolidin-1-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391155
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 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
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-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390738
ethyl 6-amino-5-cyano-4-[3-(3-hydroxyphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391082
ethyl 6-amino-5-cyano-2-methyl-4-[3-(trifluoromethyl)phenyl]-4H-pyran-3-carboxylate
CID 4242798
ethyl 6-amino-5-cyano-2-methyl-4-[3-[(3-methylpiperidin-1-yl)methyl]phenyl]-4H-pyran-3-carboxylate
CID 169390908
ethyl 6-amino-5-cyano-2-methyl-4-[3-(1-methylpyrazol-3-yl)phenyl]-4H-pyran-3-carboxylate
CID 169392682
ethyl 6-amino-5-cyano-4-[4-ethoxy-3-(pyrrolidin-1-ylmethyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391958

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate (CID 169391400) is ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cccc(N2CCCC2)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate?
The InChIKey is HPNDNGGQPVAHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3/c1-3-25-20(24)17-13(2)26-19(22)16(12-21)18(17)14-7-6-8-15(11-14)23-9-4-5-10-23/h6-8,11,18H,3-5,9-10,22H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate has a molecular weight of 353.42 g/mol, XLogP of 2.93, 4 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-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).