5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

C27H31N3O8 — CID 57199388

About 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate

5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 57199388) has the molecular formula C27H31N3O8 and a molecular weight of 525.56 g/mol. Its IUPAC name is 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 57199388
• Molecular Formula: C27H31N3O8
• Molecular Weight: 525.56 g/mol
• Exact Mass: 525.21
• IUPAC Name: 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CCCN(CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)c1cccc(O)c1O
• InChI: InChI=1S/C27H31N3O8/c1-5-12-29(20-10-7-11-21(31)25(20)32)13-14-38-27(34)23-17(3)28-16(2)22(26(33)37-4)24(23)18-8-6-9-19(15-18)30(35)36/h6-11,15,22,24,31-32H,5,12-14H2,1-4H3
• InChIKey: DAEBZYDZLIFXJB-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 151.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.56
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate (CID 57199388) is 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is CCCN(CCOC(=O)C1=C(C)N=C(C)C(C(=O)OC)C1c1cccc([N+](=O)[O-])c1)c1cccc(O)c1O.

What is the InChIKey of 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DAEBZYDZLIFXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O8/c1-5-12-29(20-10-7-11-21(31)25(20)32)13-14-38-27(34)23-17(3)28-16(2)22(26(33)37-4)24(23)18-8-6-9-19(15-18)30(35)36/h6-11,15,22,24,31-32H,5,12-14H2,1-4H3.

What are the key properties of 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate?

5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 525.56 g/mol, XLogP of 4.09, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-(2,3-dihydroxy-N-propylanilino)ethyl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 57199388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).