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

C22H23N3O6 — CID 3244462

IUPAC[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C22H23N3O6/c1-28-18-11-13(5-6-16(18)31-22(27)25-7-9-29-10-8-25)19-14(12-23)21(24)30-17-4-2-3-15(26)20(17)19/h5-6,11,19H,2-4,7-10,24H2,1H3
InChIKeyLEWNJLRUKPTVNT-UHFFFAOYSA-N
MW425.44 g/mol
LogP2.34
Rot. Bonds3

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

[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 3244462) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
PubChem CID3244462
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C22H23N3O6/c1-28-18-11-13(5-6-16(18)31-22(27)25-7-9-29-10-8-25)19-14(12-23)21(24)30-17-4-2-3-15(26)20(17)19/h5-6,11,19H,2-4,7-10,24H2,1H3
InChIKeyLEWNJLRUKPTVNT-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 [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate (CID 3244462) is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)ccc1OC(=O)N1CCOCC1.
What is the InChIKey of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
The InChIKey is LEWNJLRUKPTVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-28-18-11-13(5-6-16(18)31-22(27)25-7-9-29-10-8-25)19-14(12-23)21(24)30-17-4-2-3-15(26)20(17)19/h5-6,11,19H,2-4,7-10,24H2,1H3.
What are the key properties of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-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 [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3244462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).