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

C25H27NO5 — CID 91407632

IUPACmethyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)CC2CCC2)C1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C25H27NO5/c1-13-11-19(27)17-9-6-10-18(24(17)31-13)23-21(20(28)12-16-7-5-8-16)14(2)26-15(3)22(23)25(29)30-4/h6,9-11,16,21,23H,5,7-8,12H2,1-4H3
InChIKeyBXHJYOXSLBJRTP-UHFFFAOYSA-N
MW421.49 g/mol
LogP4.48
Rot. Bonds5

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

methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate (PubChem CID 91407632) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
PubChem CID91407632
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Namemethyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
SMILESCOC(=O)C1=C(C)N=C(C)C(C(=O)CC2CCC2)C1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C25H27NO5/c1-13-11-19(27)17-9-6-10-18(24(17)31-13)23-21(20(28)12-16-7-5-8-16)14(2)26-15(3)22(23)25(29)30-4/h6,9-11,16,21,23H,5,7-8,12H2,1-4H3
InChIKeyBXHJYOXSLBJRTP-UHFFFAOYSA-N
XLogP4.48
TPSA85.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate with MolForge

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Related Compounds

propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
CID 90873146
ethyl 2,6-dimethyl-5-(4-methylbenzoyl)-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-3-carboxylate
CID 90722936
propyl (4S)-3-cyano-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 90814243
dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54128603
cyclobutyl 5-cyano-2-methyl-4-(2-methyl-4-oxochromen-8-yl)-6-(trifluoromethyl)-3,4-dihydropyridine-3-carboxylate
CID 91573821
8-[3-acetyl-5-(3-cyclobutylpropanoyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]-2-methylchromen-4-one
CID 15982195
8-(6-acetyl-2-amino-7-methyl-4-propan-2-yloxy-5,6-dihydropyrido[2,3-d]pyrimidin-5-yl)-2-methylchromen-4-one
CID 91145888
3-O-methyl 5-O-[2-(N-methylanilino)ethyl] 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54251205
methyl (4R)-6-methyl-4-naphthalen-1-yl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 793251
cyclopropylmethyl 2-[(2-methyl-4-oxochromen-8-yl)methylidene]-3-oxobutanoate
CID 67342865
dimethyl 4-(4-bromo-1,3-benzodioxol-5-yl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54352993

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The IUPAC name of methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate (CID 91407632) is methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate.
What is the SMILES notation for methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The canonical SMILES for methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate is COC(=O)C1=C(C)N=C(C)C(C(=O)CC2CCC2)C1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
The InChIKey is BXHJYOXSLBJRTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5/c1-13-11-19(27)17-9-6-10-18(24(17)31-13)23-21(20(28)12-16-7-5-8-16)14(2)26-15(3)22(23)25(29)30-4/h6,9-11,16,21,23H,5,7-8,12H2,1-4H3.
What are the key properties of methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate?
methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate has a molecular weight of 421.49 g/mol, XLogP of 4.48, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2-cyclobutylacetyl)-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 91407632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).