8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one

C26H29NO4 — CID 15982195

IUPAC8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)CCC2CCC2)C1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C26H29NO4/c1-14-13-22(30)19-9-6-10-20(26(19)31-14)25-23(17(4)28)15(2)27-16(3)24(25)21(29)12-11-18-7-5-8-18/h6,9-10,13,18,25,27H,5,7-8,11-12H2,1-4H3
InChIKeyJEMGFWDZHZIEFT-UHFFFAOYSA-N
MW419.52 g/mol
LogP5.07
Rot. Bonds6

About 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one

8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one (PubChem CID 15982195) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one.

Molecular Properties

Compound Name8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
PubChem CID15982195
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
SMILESCC(=O)C1=C(C)NC(C)=C(C(=O)CCC2CCC2)C1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C26H29NO4/c1-14-13-22(30)19-9-6-10-20(26(19)31-14)25-23(17(4)28)15(2)27-16(3)24(25)21(29)12-11-18-7-5-8-18/h6,9-10,13,18,25,27H,5,7-8,11-12H2,1-4H3
InChIKeyJEMGFWDZHZIEFT-UHFFFAOYSA-N
XLogP5.07
TPSA76.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one?
The IUPAC name of 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one (CID 15982195) is 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one.
What is the SMILES notation for 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one?
The canonical SMILES for 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one is CC(=O)C1=C(C)NC(C)=C(C(=O)CCC2CCC2)C1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one?
The InChIKey is JEMGFWDZHZIEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO4/c1-14-13-22(30)19-9-6-10-20(26(19)31-14)25-23(17(4)28)15(2)27-16(3)24(25)21(29)12-11-18-7-5-8-18/h6,9-10,13,18,25,27H,5,7-8,11-12H2,1-4H3.
What are the key properties of 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one?
8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one has a molecular weight of 419.52 g/mol, XLogP of 5.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one is sourced from PubChem (CID 15982195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).