5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid

C38H40N2O6 — CID 54346596

IUPAC5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)OC(CN(C)Cc2ccccc2)C(C)C)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C1C(=O)O
InChIInChI=1S/C38H40N2O6/c1-22(2)30(21-40(6)20-26-14-9-7-10-15-26)45-38(44)32-25(5)39-24(4)31(37(42)43)33(32)28-18-13-19-29-34(41)23(3)35(46-36(28)29)27-16-11-8-12-17-27/h7-19,22,30-31,33H,20-21H2,1-6H3,(H,42,43)
InChIKeyUCSKRTNFSDWQOP-UHFFFAOYSA-N
MW620.75 g/mol
LogP7.00
Rot. Bonds10

About 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid

5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid (PubChem CID 54346596) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid
PubChem CID54346596
Molecular FormulaC38H40N2O6
Molecular Weight620.75 g/mol
Exact Mass620.29
IUPAC Name5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid
SMILESCC1=NC(C)=C(C(=O)OC(CN(C)Cc2ccccc2)C(C)C)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C1C(=O)O
InChIInChI=1S/C38H40N2O6/c1-22(2)30(21-40(6)20-26-14-9-7-10-15-26)45-38(44)32-25(5)39-24(4)31(37(42)43)33(32)28-18-13-19-29-34(41)23(3)35(46-36(28)29)27-16-11-8-12-17-27/h7-19,22,30-31,33H,20-21H2,1-6H3,(H,42,43)
InChIKeyUCSKRTNFSDWQOP-UHFFFAOYSA-N
XLogP7.00
TPSA109.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54128603
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
N,3-dimethyl-N-[(4-methylphenyl)methyl]-4-oxo-2-phenylchromene-8-carboxamide
CID 27829025
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 3070435
1-piperidin-1-ylpropan-2-yl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
CID 3070434
8-[(E)-4-hydroxybut-1-enyl]-3-methyl-2-phenylchromen-4-one
CID 19972682
bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67919921
2-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
[(2R)-1-oxo-1-piperidin-1-ylpropan-2-yl] 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 7582643
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 21274383
3-O-methyl 5-O-prop-2-ynyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 3066649
2-methylprop-2-enyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 18098557

Frequently Asked Questions

What is the IUPAC name of 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid (CID 54346596) is 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid is CC1=NC(C)=C(C(=O)OC(CN(C)Cc2ccccc2)C(C)C)C(c2cccc3c(=O)c(C)c(-c4ccccc4)oc23)C1C(=O)O.
What is the InChIKey of 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid?
The InChIKey is UCSKRTNFSDWQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-22(2)30(21-40(6)20-26-14-9-7-10-15-26)45-38(44)32-25(5)39-24(4)31(37(42)43)33(32)28-18-13-19-29-34(41)23(3)35(46-36(28)29)27-16-11-8-12-17-27/h7-19,22,30-31,33H,20-21H2,1-6H3,(H,42,43).
What are the key properties of 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid?
5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid has a molecular weight of 620.75 g/mol, XLogP of 7.00, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]oxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 54346596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).