(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid

C20H19NO5 — CID 90873146

IUPAC(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
SMILESCC(=O)C1C(C)=NC(C)=C(C(=O)O)[C@@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C20H19NO5/c1-9-8-15(23)13-6-5-7-14(19(13)26-9)18-16(12(4)22)10(2)21-11(3)17(18)20(24)25/h5-8,16,18H,1-4H3,(H,24,25)/t16?,18-/m1/s1
InChIKeyRLBIGNPYDCJXQB-UHUGOGIASA-N
MW353.37 g/mol
LogP3.22
Rot. Bonds3

About (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid

(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid (PubChem CID 90873146) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
PubChem CID90873146
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid
SMILESCC(=O)C1C(C)=NC(C)=C(C(=O)O)[C@@H]1c1cccc2c(=O)cc(C)oc12
InChIInChI=1S/C20H19NO5/c1-9-8-15(23)13-6-5-7-14(19(13)26-9)18-16(12(4)22)10(2)21-11(3)17(18)20(24)25/h5-8,16,18H,1-4H3,(H,24,25)/t16?,18-/m1/s1
InChIKeyRLBIGNPYDCJXQB-UHUGOGIASA-N
XLogP3.22
TPSA96.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid?
The IUPAC name of (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid (CID 90873146) is (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid.
What is the SMILES notation for (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid?
The canonical SMILES for (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid is CC(=O)C1C(C)=NC(C)=C(C(=O)O)[C@@H]1c1cccc2c(=O)cc(C)oc12.
What is the InChIKey of (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid?
The InChIKey is RLBIGNPYDCJXQB-UHUGOGIASA-N. The full InChI is InChI=1S/C20H19NO5/c1-9-8-15(23)13-6-5-7-14(19(13)26-9)18-16(12(4)22)10(2)21-11(3)17(18)20(24)25/h5-8,16,18H,1-4H3,(H,24,25)/t16?,18-/m1/s1.
What are the key properties of (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid?
(4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylic acid is sourced from PubChem (CID 90873146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).