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

C29H30N2O6 — CID 21274385

About 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

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 (PubChem CID 21274385) has the molecular formula C29H30N2O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 21274385
• Molecular Formula: C29H30N2O6
• Molecular Weight: 502.57 g/mol
• Exact Mass: 502.21
• IUPAC Name: 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
• SMILES: CNCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12
• InChI: InChI=1S/C29H30N2O6/c1-16-25(32)21-13-9-12-20(27(21)37-26(16)19-10-7-6-8-11-19)24-22(28(33)35-5)17(2)31-18(3)23(24)29(34)36-15-14-30-4/h6-13,24,30-31H,14-15H2,1-5H3
• InChIKey: QNLPWUFMLKCNHL-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 106.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.57
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CNCCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1cccc2c(=O)c(C)c(-c3ccccc3)oc12.

What is the InChIKey of 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?

The InChIKey is QNLPWUFMLKCNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O6/c1-16-25(32)21-13-9-12-20(27(21)37-26(16)19-10-7-6-8-11-19)24-22(28(33)35-5)17(2)31-18(3)23(24)29(34)36-15-14-30-4/h6-13,24,30-31H,14-15H2,1-5H3.

What are the key properties of 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?

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 has a molecular weight of 502.57 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 21274385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).