propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate

C22H22N2O4 — CID 66991384

IUPACpropan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C22H22N2O4/c1-11(2)27-22(26)19-14(5)24-13(4)17(10-23)20(19)16-8-6-7-15-18(25)9-12(3)28-21(15)16/h6-9,11,20,24H,1-5H3
InChIKeyKMSZTYADDFBBOT-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.81
Rot. Bonds3

About propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate

propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate (PubChem CID 66991384) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate
PubChem CID66991384
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Namepropan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate
SMILESCC1=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C22H22N2O4/c1-11(2)27-22(26)19-14(5)24-13(4)17(10-23)20(19)16-8-6-7-15-18(25)9-12(3)28-21(15)16/h6-9,11,20,24H,1-5H3
InChIKeyKMSZTYADDFBBOT-UHFFFAOYSA-N
XLogP3.81
TPSA92.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate (CID 66991384) is propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate is CC1=C(C#N)C(c2cccc3c(=O)cc(C)oc23)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate?
The InChIKey is KMSZTYADDFBBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-11(2)27-22(26)19-14(5)24-13(4)17(10-23)20(19)16-8-6-7-15-18(25)9-12(3)28-21(15)16/h6-9,11,20,24H,1-5H3.
What are the key properties of propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate?
propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate has a molecular weight of 378.43 g/mol, XLogP of 3.81, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-1,4-dihydropyridine-3-carboxylate is sourced from PubChem (CID 66991384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).