3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H29N3O8 — CID 5068078

About 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate

3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5068078) has the molecular formula C27H29N3O8 and a molecular weight of 523.54 g/mol. Its IUPAC name is 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• PubChem CID: 5068078
• Molecular Formula: C27H29N3O8
• Molecular Weight: 523.54 g/mol
• Exact Mass: 523.20
• IUPAC Name: 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
• SMILES: CC1=C(C(=O)OCCNC(=O)c2ccccc2O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C27H29N3O8/c1-15(2)38-27(34)23-17(4)29-16(3)22(24(23)18-8-7-9-19(14-18)30(35)36)26(33)37-13-12-28-25(32)20-10-5-6-11-21(20)31/h5-11,14-15,24,29,31H,12-13H2,1-4H3,(H,28,32)
• InChIKey: DSYJELXGDBWBPV-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 157.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.54
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	3
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-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The IUPAC name of 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 5068078) is 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The canonical SMILES for 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCNC(=O)c2ccccc2O)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OC(C)C)=C(C)N1.

What is the InChIKey of 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

The InChIKey is DSYJELXGDBWBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O8/c1-15(2)38-27(34)23-17(4)29-16(3)22(24(23)18-8-7-9-19(14-18)30(35)36)26(33)37-13-12-28-25(32)20-10-5-6-11-21(20)31/h5-11,14-15,24,29,31H,12-13H2,1-4H3,(H,28,32).

What are the key properties of 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate?

3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 523.54 g/mol, XLogP of 3.46, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-[2-[(2-hydroxybenzoyl)amino]ethyl] 5-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5068078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).