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

C35H34N2O6 — CID 54251205

IUPAC3-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
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)c2ccccc2)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C35H34N2O6/c1-21-31(38)27-18-12-17-26(33(27)43-32(21)24-13-8-6-9-14-24)30-28(34(39)41-5)22(2)36-23(3)29(30)35(40)42-20-19-37(4)25-15-10-7-11-16-25/h6-18,28,30H,19-20H2,1-5H3
InChIKeyQWWPJUYFCMWAMR-UHFFFAOYSA-N
MW578.67 g/mol
LogP6.07
Rot. Bonds8

About 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

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 (PubChem CID 54251205) has the molecular formula C35H34N2O6 and a molecular weight of 578.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID54251205
Molecular FormulaC35H34N2O6
Molecular Weight578.67 g/mol
Exact Mass578.24
IUPAC Name3-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
SMILESCOC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)c2ccccc2)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
InChIInChI=1S/C35H34N2O6/c1-21-31(38)27-18-12-17-26(33(27)43-32(21)24-13-8-6-9-14-24)30-28(34(39)41-5)22(2)36-23(3)29(30)35(40)42-20-19-37(4)25-15-10-7-11-16-25/h6-18,28,30H,19-20H2,1-5H3
InChIKeyQWWPJUYFCMWAMR-UHFFFAOYSA-N
XLogP6.07
TPSA98.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

dimethyl 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54128603
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
3-O-methyl 5-O-[2-(methylamino)ethyl] 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 21274385
bis(2-acetyloxyethyl) 2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67919921
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-methoxyethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate
CID 46642244
dimethyl 2-(dimethoxymethyl)-6-methyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 21274383
5-O-(2-bromoethyl) 3-O-methyl 4-(2,3-dichlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54282572
propyl (4S)-3-acetyl-2,6-dimethyl-4-(2-methyl-4-oxochromen-8-yl)-3,4-dihydropyridine-5-carboxylate
CID 91320214
5-methoxycarbonyl-2,6-dimethyl-4-(3-methyl-4-oxo-2-phenylchromen-8-yl)-1-(2-morpholin-4-ylethyl)-4H-pyridine-3-carboxylic acid
CID 21274419
5-O-[2-(1,3-dihydroisoindol-2-yl)ethyl] 3-O-methyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 54211842
2-piperidin-1-ium-4-ylethyl 3-methyl-4-oxo-2-phenylchromene-8-carboxylate chloride
CID 19483

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)C1C(C)=NC(C)=C(C(=O)OCCN(C)c2ccccc2)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.
What is the InChIKey of 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?
The InChIKey is QWWPJUYFCMWAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34N2O6/c1-21-31(38)27-18-12-17-26(33(27)43-32(21)24-13-8-6-9-14-24)30-28(34(39)41-5)22(2)36-23(3)29(30)35(40)42-20-19-37(4)25-15-10-7-11-16-25/h6-18,28,30H,19-20H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 578.67 g/mol, XLogP of 6.07, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 54251205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).