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

C24H27N3O6 — CID 3239741

IUPAC[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C24H27N3O6/c1-24(2)11-16(28)21-19(12-24)32-22(26)15(13-25)20(21)14-4-5-17(18(10-14)30-3)33-23(29)27-6-8-31-9-7-27/h4-5,10,20H,6-9,11-12,26H2,1-3H3
InChIKeyOUTOKYAVMMRNCL-UHFFFAOYSA-N
MW453.50 g/mol
LogP2.98
Rot. Bonds3

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

[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 3239741) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] 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-methoxyphenyl] morpholine-4-carboxylate
PubChem CID3239741
Molecular FormulaC24H27N3O6
Molecular Weight453.50 g/mol
Exact Mass453.19
IUPAC Name[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate
SMILESCOc1cc(C2C(C#N)=C(N)OC3=C2C(=O)CC(C)(C)C3)ccc1OC(=O)N1CCOCC1
InChIInChI=1S/C24H27N3O6/c1-24(2)11-16(28)21-19(12-24)32-22(26)15(13-25)20(21)14-4-5-17(18(10-14)30-3)33-23(29)27-6-8-31-9-7-27/h4-5,10,20H,6-9,11-12,26H2,1-3H3
InChIKeyOUTOKYAVMMRNCL-UHFFFAOYSA-N
XLogP2.98
TPSA124.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 52.98
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-methoxyphenyl] 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-methoxyphenyl] morpholine-4-carboxylate (CID 3239741) is [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] 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-methoxyphenyl] 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-methoxyphenyl] morpholine-4-carboxylate is COc1cc(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-methoxyphenyl] morpholine-4-carboxylate?
The InChIKey is OUTOKYAVMMRNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-24(2)11-16(28)21-19(12-24)32-22(26)15(13-25)20(21)14-4-5-17(18(10-14)30-3)33-23(29)27-6-8-31-9-7-27/h4-5,10,20H,6-9,11-12,26H2,1-3H3.
What are the key properties of [4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate?
[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-methoxyphenyl] morpholine-4-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.98, 3 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-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 3239741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).