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

C23H25N3O7 — CID 3244863

IUPAC[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC(=O)N1CCOCC1
InChIInChI=1S/C23H25N3O7/c1-29-17-10-13(11-18(30-2)21(17)33-23(28)26-6-8-31-9-7-26)19-14(12-24)22(25)32-16-5-3-4-15(27)20(16)19/h10-11,19H,3-9,25H2,1-2H3
InChIKeyWIKGFSQXRKPATH-UHFFFAOYSA-N
MW455.47 g/mol
LogP2.35
Rot. Bonds4

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

[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate (PubChem CID 3244863) has the molecular formula C23H25N3O7 and a molecular weight of 455.47 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate
PubChem CID3244863
Molecular FormulaC23H25N3O7
Molecular Weight455.47 g/mol
Exact Mass455.17
IUPAC Name[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC(=O)N1CCOCC1
InChIInChI=1S/C23H25N3O7/c1-29-17-10-13(11-18(30-2)21(17)33-23(28)26-6-8-31-9-7-26)19-14(12-24)22(25)32-16-5-3-4-15(27)20(16)19/h10-11,19H,3-9,25H2,1-2H3
InChIKeyWIKGFSQXRKPATH-UHFFFAOYSA-N
XLogP2.35
TPSA133.34 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.47
LogP ≤ 52.35
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-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate (CID 3244863) is [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate is COc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CCC3)cc(OC)c1OC(=O)N1CCOCC1.
What is the InChIKey of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate?
The InChIKey is WIKGFSQXRKPATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O7/c1-29-17-10-13(11-18(30-2)21(17)33-23(28)26-6-8-31-9-7-26)19-14(12-24)22(25)32-16-5-3-4-15(27)20(16)19/h10-11,19H,3-9,25H2,1-2H3.
What are the key properties of [4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate has a molecular weight of 455.47 g/mol, XLogP of 2.35, 4 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-5-oxo-4,6,7,8-tetrahydrochromen-4-yl)-2,6-dimethoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3244863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).