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

C21H21N3O5 — CID 3239001

IUPAC[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O5/c22-12-15-18(19-16(25)2-1-3-17(19)29-20(15)23)13-4-6-14(7-5-13)28-21(26)24-8-10-27-11-9-24/h4-7,18H,1-3,8-11,23H2
InChIKeyLIPMDAUOVWKPHU-UHFFFAOYSA-N
MW395.42 g/mol
LogP2.33
Rot. Bonds2

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

[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate (PubChem CID 3239001) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate
PubChem CID3239001
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate
SMILESN#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C21H21N3O5/c22-12-15-18(19-16(25)2-1-3-17(19)29-20(15)23)13-4-6-14(7-5-13)28-21(26)24-8-10-27-11-9-24/h4-7,18H,1-3,8-11,23H2
InChIKeyLIPMDAUOVWKPHU-UHFFFAOYSA-N
XLogP2.33
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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)phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate (CID 3239001) is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate is N#CC1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate?
The InChIKey is LIPMDAUOVWKPHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c22-12-15-18(19-16(25)2-1-3-17(19)29-20(15)23)13-4-6-14(7-5-13)28-21(26)24-8-10-27-11-9-24/h4-7,18H,1-3,8-11,23H2.
What are the key properties of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)phenyl] morpholine-4-carboxylate has a molecular weight of 395.42 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 7 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)phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3239001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).