ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate

C23H27N3O5 — CID 169390614

IUPACethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H27N3O5/c1-3-28-22(27)19-15(2)31-21(25)18(14-24)20(19)16-4-6-17(7-5-16)26-10-8-23(9-11-26)29-12-13-30-23/h4-7,20H,3,8-13,25H2,1-2H3
InChIKeyLREWBUCGEDTVPY-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.67
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390614) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390614
Molecular FormulaC23H27N3O5
Molecular Weight425.49 g/mol
Exact Mass425.20
IUPAC Nameethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCC3(CC2)OCCO3)cc1
InChIInChI=1S/C23H27N3O5/c1-3-28-22(27)19-15(2)31-21(25)18(14-24)20(19)16-4-6-17(7-5-16)26-10-8-23(9-11-26)29-12-13-30-23/h4-7,20H,3,8-13,25H2,1-2H3
InChIKeyLREWBUCGEDTVPY-UHFFFAOYSA-N
XLogP2.67
TPSA107.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-(3-pyrrolidin-1-ylphenyl)-4H-pyran-3-carboxylate
CID 169391400
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
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-(1,3-dioxolan-2-ylmethoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390760
ethyl 6-amino-5-cyano-4-(2-methoxy-4-morpholin-4-ylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 4238786
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
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-2-methyl-4-(5-morpholin-4-yl-2-nitrophenyl)-4H-pyran-3-carboxylate
CID 169391677
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate (CID 169390614) is ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(N2CCC3(CC2)OCCO3)cc1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is LREWBUCGEDTVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-3-28-22(27)19-15(2)31-21(25)18(14-24)20(19)16-4-6-17(7-5-16)26-10-8-23(9-11-26)29-12-13-30-23/h4-7,20H,3,8-13,25H2,1-2H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 425.49 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)phenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).