ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

C36H39N3O6 — CID 5126089

About ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate

ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (PubChem CID 5126089) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
• PubChem CID: 5126089
• Molecular Formula: C36H39N3O6
• Molecular Weight: 609.72 g/mol
• Exact Mass: 609.28
• IUPAC Name: ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate
• SMILES: CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)C(=O)CC1c1ccc(C)cc1
• InChI: InChI=1S/C36H39N3O6/c1-4-43-36(42)34-25(3)39(33(40)20-30(34)28-11-8-24(2)9-12-28)22-26-6-5-7-29(18-26)35(41)38-16-14-37(15-17-38)21-27-10-13-31-32(19-27)45-23-44-31/h5-13,18-19,30H,4,14-17,20-23H2,1-3H3
• InChIKey: VDZRTHYYDAPRQE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 88.62 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.72
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

The IUPAC name of ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate (CID 5126089) is ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate.

What is the SMILES notation for ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

The canonical SMILES for ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is CCOC(=O)C1=C(C)N(Cc2cccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)c2)C(=O)CC1c1ccc(C)cc1.

What is the InChIKey of ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

The InChIKey is VDZRTHYYDAPRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-4-43-36(42)34-25(3)39(33(40)20-30(34)28-11-8-24(2)9-12-28)22-26-6-5-7-29(18-26)35(41)38-16-14-37(15-17-38)21-27-10-13-31-32(19-27)45-23-44-31/h5-13,18-19,30H,4,14-17,20-23H2,1-3H3.

What are the key properties of ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate?

ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate has a molecular weight of 609.72 g/mol, XLogP of 5.03, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]methyl]-6-methyl-4-(4-methylphenyl)-2-oxo-3,4-dihydropyridine-5-carboxylate is sourced from PubChem (CID 5126089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).