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

C23H25N3O5 — CID 2907971

IUPAC[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2)11-17(27)20-18(12-23)31-21(25)16(13-24)19(20)14-3-5-15(6-4-14)30-22(28)26-7-9-29-10-8-26/h3-6,19H,7-12,25H2,1-2H3
InChIKeyYGCVSKNJZKVUMI-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.97
Rot. Bonds2

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

[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate (PubChem CID 2907971) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate
PubChem CID2907971
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate
SMILESCC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1
InChIInChI=1S/C23H25N3O5/c1-23(2)11-17(27)20-18(12-23)31-21(25)16(13-24)19(20)14-3-5-15(6-4-14)30-22(28)26-7-9-29-10-8-26/h3-6,19H,7-12,25H2,1-2H3
InChIKeyYGCVSKNJZKVUMI-UHFFFAOYSA-N
XLogP2.97
TPSA114.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.97
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-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate (CID 2907971) is [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate.
What is the SMILES notation for [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate is CC1(C)CC(=O)C2=C(C1)OC(N)=C(C#N)C2c1ccc(OC(=O)N2CCOCC2)cc1.
What is the InChIKey of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate?
The InChIKey is YGCVSKNJZKVUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2)11-17(27)20-18(12-23)31-21(25)16(13-24)19(20)14-3-5-15(6-4-14)30-22(28)26-7-9-29-10-8-26/h3-6,19H,7-12,25H2,1-2H3.
What are the key properties of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.97, 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-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 2907971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).