ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate

C21H24N2O3 — CID 2881779

IUPACethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C1CCCCC1
InChIInChI=1S/C21H24N2O3/c1-2-25-21(24)18-17(14-9-5-3-6-10-14)16(13-22)20(23)26-19(18)15-11-7-4-8-12-15/h4,7-8,11-12,14,17H,2-3,5-6,9-10,23H2,1H3
InChIKeyXLUWLALVFQUZHQ-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.88
Rot. Bonds4

About ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate

ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate (PubChem CID 2881779) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate
PubChem CID2881779
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Nameethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C1CCCCC1
InChIInChI=1S/C21H24N2O3/c1-2-25-21(24)18-17(14-9-5-3-6-10-14)16(13-22)20(23)26-19(18)15-11-7-4-8-12-15/h4,7-8,11-12,14,17H,2-3,5-6,9-10,23H2,1H3
InChIKeyXLUWLALVFQUZHQ-UHFFFAOYSA-N
XLogP3.88
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate (CID 2881779) is ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(c2ccccc2)OC(N)=C(C#N)C1C1CCCCC1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate?
The InChIKey is XLUWLALVFQUZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-2-25-21(24)18-17(14-9-5-3-6-10-14)16(13-22)20(23)26-19(18)15-11-7-4-8-12-15/h4,7-8,11-12,14,17H,2-3,5-6,9-10,23H2,1H3.
What are the key properties of ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-cyclohexyl-2-phenyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 2881779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).