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

C25H29N3O6 — CID 4039006

IUPAC[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate
SMILESCCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C25H29N3O6/c1-4-32-19-11-15(5-6-18(19)34-24(30)28-7-9-31-10-8-28)21-16(14-26)23(27)33-20-13-25(2,3)12-17(29)22(20)21/h5-6,11,21H,4,7-10,12-13,27H2,1-3H3
InChIKeyJGZQTWKCIBMNTO-UHFFFAOYSA-N
MW467.52 g/mol
LogP3.37
Rot. Bonds4

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

[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate (PubChem CID 4039006) has the molecular formula C25H29N3O6 and a molecular weight of 467.52 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

Compound Name[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate
PubChem CID4039006
Molecular FormulaC25H29N3O6
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate
SMILESCCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C25H29N3O6/c1-4-32-19-11-15(5-6-18(19)34-24(30)28-7-9-31-10-8-28)21-16(14-26)23(27)33-20-13-25(2,3)12-17(29)22(20)21/h5-6,11,21H,4,7-10,12-13,27H2,1-3H3
InChIKeyJGZQTWKCIBMNTO-UHFFFAOYSA-N
XLogP3.37
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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)-2-ethoxyphenyl] morpholine-4-carboxylate?
The IUPAC name of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate (CID 4039006) is [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] 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)-2-ethoxyphenyl] morpholine-4-carboxylate?
The canonical SMILES for [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate is CCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1.
What is the InChIKey of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate?
The InChIKey is JGZQTWKCIBMNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O6/c1-4-32-19-11-15(5-6-18(19)34-24(30)28-7-9-31-10-8-28)21-16(14-26)23(27)33-20-13-25(2,3)12-17(29)22(20)21/h5-6,11,21H,4,7-10,12-13,27H2,1-3H3.
What are the key properties of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate has a molecular weight of 467.52 g/mol, XLogP of 3.37, 4 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-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-ethoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 4039006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).