[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate

C22H23N3O6 — CID 3494915

IUPAC[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)N1CCOCC1
InChIInChI=1S/C22H23N3O6/c1-28-17-7-2-4-13(20(17)31-22(27)25-8-10-29-11-9-25)18-14(12-23)21(24)30-16-6-3-5-15(26)19(16)18/h2,4,7,18H,3,5-6,8-11,24H2,1H3
InChIKeyWDOVMVGDDLTBDD-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.34
Rot. Bonds3

About [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate

[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 3494915) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate
PubChem CID3494915
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)N1CCOCC1
InChIInChI=1S/C22H23N3O6/c1-28-17-7-2-4-13(20(17)31-22(27)25-8-10-29-11-9-25)18-14(12-23)21(24)30-16-6-3-5-15(26)19(16)18/h2,4,7,18H,3,5-6,8-11,24H2,1H3
InChIKeyWDOVMVGDDLTBDD-UHFFFAOYSA-N
XLogP2.34
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate (CID 3494915) is [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate is COc1cccc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)c1OC(=O)N1CCOCC1.
What is the InChIKey of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate?
The InChIKey is WDOVMVGDDLTBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-28-17-7-2-4-13(20(17)31-22(27)25-8-10-29-11-9-25)18-14(12-23)21(24)30-16-6-3-5-15(26)19(16)18/h2,4,7,18H,3,5-6,8-11,24H2,1H3.
What are the key properties of [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate?
[2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate has a molecular weight of 425.44 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-6-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3494915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).