5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

C29H35N3O9 — CID 70413888

About 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate

5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (PubChem CID 70413888) has the molecular formula C29H35N3O9 and a molecular weight of 569.61 g/mol. Its IUPAC name is 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.

Molecular Properties

• Compound Name: 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
• PubChem CID: 70413888
• Molecular Formula: C29H35N3O9
• Molecular Weight: 569.61 g/mol
• Exact Mass: 569.24
• IUPAC Name: 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate
• SMILES: CCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)(C)NC(=O)Cc2ccc(O)cc2)=C(C)N1.O
• InChI: InChI=1S/C29H33N3O8.H2O/c1-6-22-26(27(35)39-5)25(19-8-7-9-20(15-19)32(37)38)24(17(2)30-22)28(36)40-16-29(3,4)31-23(34)14-18-10-12-21(33)13-11-18;/h7-13,15,25,30,33H,6,14,16H2,1-5H3,(H,31,34);1H2
• InChIKey: NYZIYSOHZKISSM-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 188.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

The IUPAC name of 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate (CID 70413888) is 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate.

What is the SMILES notation for 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

The canonical SMILES for 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is CCC1=C(C(=O)OC)C(c2cccc([N+](=O)[O-])c2)C(C(=O)OCC(C)(C)NC(=O)Cc2ccc(O)cc2)=C(C)N1.O.

What is the InChIKey of 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

The InChIKey is NYZIYSOHZKISSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O8.H2O/c1-6-22-26(27(35)39-5)25(19-8-7-9-20(15-19)32(37)38)24(17(2)30-22)28(36)40-16-29(3,4)31-23(34)14-18-10-12-21(33)13-11-18;/h7-13,15,25,30,33H,6,14,16H2,1-5H3,(H,31,34);1H2.

What are the key properties of 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate?

5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate has a molecular weight of 569.61 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-O-[2-[[2-(4-hydroxyphenyl)acetyl]amino]-2-methylpropyl] 3-O-methyl 2-ethyl-6-methyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate is sourced from PubChem (CID 70413888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).