[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate

C22H21N3O7 — CID 3242926

IUPAC[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C22H21N3O7/c1-12-9-17-19(21(26)30-12)18(14(11-23)20(24)31-17)13-3-4-15(16(10-13)28-2)32-22(27)25-5-7-29-8-6-25/h3-4,9-10,18H,5-8,24H2,1-2H3
InChIKeyPZXRNGYPDCJABY-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.01
Rot. Bonds3

About [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate

[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 3242926) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
PubChem CID3242926
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C22H21N3O7/c1-12-9-17-19(21(26)30-12)18(14(11-23)20(24)31-17)13-3-4-15(16(10-13)28-2)32-22(27)25-5-7-29-8-6-25/h3-4,9-10,18H,5-8,24H2,1-2H3
InChIKeyPZXRNGYPDCJABY-UHFFFAOYSA-N
XLogP2.01
TPSA137.25 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate (CID 3242926) is [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate is COc1cc(C2C(C#N)=C(N)Oc3cc(C)oc(=O)c32)ccc1OC(=O)N1CCOCC1.
What is the InChIKey of [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
The InChIKey is PZXRNGYPDCJABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-12-9-17-19(21(26)30-12)18(14(11-23)20(24)31-17)13-3-4-15(16(10-13)28-2)32-22(27)25-5-7-29-8-6-25/h3-4,9-10,18H,5-8,24H2,1-2H3.
What are the key properties of [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate has a molecular weight of 439.42 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-3-cyano-7-methyl-5-oxo-4H-pyrano[3,2-c]pyran-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3242926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).