ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate

C24H29N3O5 — CID 169391364

IUPACethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCC(=O)N1CCC(C)CC1
InChIInChI=1S/C24H29N3O5/c1-4-30-24(29)21-16(3)32-23(26)18(13-25)22(21)17-7-5-6-8-19(17)31-14-20(28)27-11-9-15(2)10-12-27/h5-8,15,22H,4,9-12,14,26H2,1-3H3
InChIKeyBPTGMTLKRQAXPC-UHFFFAOYSA-N
MW439.51 g/mol
LogP2.97
Rot. Bonds6

About ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate (PubChem CID 169391364) has the molecular formula C24H29N3O5 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
PubChem CID169391364
Molecular FormulaC24H29N3O5
Molecular Weight439.51 g/mol
Exact Mass439.21
IUPAC Nameethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCC(=O)N1CCC(C)CC1
InChIInChI=1S/C24H29N3O5/c1-4-30-24(29)21-16(3)32-23(26)18(13-25)22(21)17-7-5-6-8-19(17)31-14-20(28)27-11-9-15(2)10-12-27/h5-8,15,22H,4,9-12,14,26H2,1-3H3
InChIKeyBPTGMTLKRQAXPC-UHFFFAOYSA-N
XLogP2.97
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate with MolForge

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Related Compounds

methyl 6-amino-5-cyano-4-(2-ethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2892957
(4R)-5-acetyl-2-amino-4-(2-ethoxyphenyl)-6-methyl-4H-pyran-3-carbonitrile
CID 968125
ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4566377
ethyl (4S)-6-amino-5-cyano-4-(2-ethoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 1377389
ethyl 6-amino-5-cyano-4-(2-ethoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391701
ethyl 6-amino-4-[2-[(3-chlorophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390997
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl (4R)-6-amino-5-cyano-4-(2-methoxyphenyl)-2-propyl-4H-pyran-3-carboxylate
CID 698823
ethyl (4R)-6-amino-5-cyano-2-methyl-4-(2-nitrophenyl)-4H-pyran-3-carboxylate
CID 687409
ethyl 6-amino-5-cyano-4-[2-(2,2-difluoroethoxy)-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392230
ethyl 6-amino-5-cyano-4-[3-methoxy-2-(2-methylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391658
ethyl 6-amino-5-cyano-4-(3-fluoro-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390382

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate (CID 169391364) is ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccccc1OCC(=O)N1CCC(C)CC1.
What is the InChIKey of ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate?
The InChIKey is BPTGMTLKRQAXPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O5/c1-4-30-24(29)21-16(3)32-23(26)18(13-25)22(21)17-7-5-6-8-19(17)31-14-20(28)27-11-9-15(2)10-12-27/h5-8,15,22H,4,9-12,14,26H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate has a molecular weight of 439.51 g/mol, XLogP of 2.97, 6 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-2-methyl-4-[2-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate is sourced from PubChem (CID 169391364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).