[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate

C24H19N3O6 — CID 3237329

IUPAC[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H19N3O6/c25-13-17-19(14-5-7-15(8-6-14)31-24(29)27-9-11-30-12-10-27)20-21(33-22(17)26)16-3-1-2-4-18(16)32-23(20)28/h1-8,19H,9-12,26H2
InChIKeyVFRCKVKSFAWEDR-UHFFFAOYSA-N
MW445.43 g/mol
LogP2.84
Rot. Bonds2

About [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate

[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate (PubChem CID 3237329) has the molecular formula C24H19N3O6 and a molecular weight of 445.43 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate
PubChem CID3237329
Molecular FormulaC24H19N3O6
Molecular Weight445.43 g/mol
Exact Mass445.13
IUPAC Name[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate
SMILESN#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C24H19N3O6/c25-13-17-19(14-5-7-15(8-6-14)31-24(29)27-9-11-30-12-10-27)20-21(33-22(17)26)16-3-1-2-4-18(16)32-23(20)28/h1-8,19H,9-12,26H2
InChIKeyVFRCKVKSFAWEDR-UHFFFAOYSA-N
XLogP2.84
TPSA128.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate (CID 3237329) is [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate is N#CC1=C(N)Oc2c(c(=O)oc3ccccc23)C1c1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate?
The InChIKey is VFRCKVKSFAWEDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O6/c25-13-17-19(14-5-7-15(8-6-14)31-24(29)27-9-11-30-12-10-27)20-21(33-22(17)26)16-3-1-2-4-18(16)32-23(20)28/h1-8,19H,9-12,26H2.
What are the key properties of [4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-5-oxo-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate has a molecular weight of 445.43 g/mol, XLogP of 2.84, 2 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-4H-pyrano[3,2-c]chromen-4-yl)phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3237329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).