3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C34H38N4O6 — CID 67612185

About 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67612185) has the molecular formula C34H38N4O6 and a molecular weight of 598.70 g/mol. Its IUPAC name is 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 67612185
• Molecular Formula: C34H38N4O6
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.28
• IUPAC Name: 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCNc2c3c(nc4ccccc24)CCCC3)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C34H38N4O6/c1-21-29(33(39)43-3)31(23-12-11-13-24(20-23)38(41)42)30(22(2)36-21)34(40)44-19-10-4-9-18-35-32-25-14-5-7-16-27(25)37-28-17-8-6-15-26(28)32/h5,7,11-14,16,20,31,36H,4,6,8-10,15,17-19H2,1-3H3,(H,35,37)
• InChIKey: YBMTWQJJWWVTKU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 132.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 67612185) is 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCCCNc2c3c(nc4ccccc24)CCCC3)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is YBMTWQJJWWVTKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H38N4O6/c1-21-29(33(39)43-3)31(23-12-11-13-24(20-23)38(41)42)30(22(2)36-21)34(40)44-19-10-4-9-18-35-32-25-14-5-7-16-27(25)37-28-17-8-6-15-26(28)32/h5,7,11-14,16,20,31,36H,4,6,8-10,15,17-19H2,1-3H3,(H,35,37).

What are the key properties of 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 598.70 g/mol, XLogP of 6.26, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-methyl 5-O-[5-(1,2,3,4-tetrahydroacridin-9-ylamino)pentyl] 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67612185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).