[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

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

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Related Compounds

2-amino-4-(3,4-diethoxyphenyl)-7-methyl-6-(2-morpholinoethyl)-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661687
4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate
CID 3239001
4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2-methoxyphenyl morpholine-4-carboxylate
CID 3239741
4-(2-amino-3-cyano-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)-2,6-dimethoxyphenyl morpholine-4-carboxylate
CID 3244863
2-amino-4-(3,4-diethoxyphenyl)-6-(2-(dimethylamino)ethyl)-7-methyl-5-oxo-5,6-dihydro-4H-pyrano[3,2-c]pyridine-3-carbonitrile
CID 661803
2-Amino-7-methyl-6-[2-(4-morpholinyl)ethyl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-5,6-dihydro-4H-pyrano[3,2-C]pyridine-3-carbonitrile
CID 662014
2-Methoxy-4-[2-methyl-3-(4-morpholinylcarbonyl)-5-oxo-1,4,5,6,7,8-hexahydro-4-quinolinyl]phenyl acetate
CID 2943434
4-(2-amino-3-cyano-5-oxo-4H,5H-pyrano[3,2-c]chromen-4-yl)phenyl morpholine-4-carboxylate
CID 3237329
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-(2-ethoxy-2-oxoethyl)-4H-pyran-3-carboxylate
CID 658346
4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate
CID 2907971
2-(2-amino-3-cyano-7,7-dimethyl-5-oxo-5,6,7,8-tetrahydro-4H-chromen-4-yl)phenyl morpholine-4-carboxylate
CID 3243803
2-amino-4-{3-ethoxy-4-[2-(morpholin-4-yl)ethoxy]phenyl}-5-oxo-4a,5,6,7,8,8a-hexahydro-4H-chromene-3-carbonitrile
CID 660909

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).