[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate

C25H35N3O9 — CID 70388119

About [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate

[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate (PubChem CID 70388119) has the molecular formula C25H35N3O9 and a molecular weight of 521.57 g/mol. Its IUPAC name is [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate.

Molecular Properties

• Compound Name: [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
• PubChem CID: 70388119
• Molecular Formula: C25H35N3O9
• Molecular Weight: 521.57 g/mol
• Exact Mass: 521.24
• IUPAC Name: [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate
• SMILES: COCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC(C)(C)CCCN)C1c1cccc([N+](=O)[O-])c1
• InChI: InChI=1S/C25H35N3O9/c1-16-21(36-23(29)34-13-12-33-5)20(18-8-6-9-19(14-18)28(31)32)22(17(2)27-16)37-24(30)35-15-25(3,4)10-7-11-26/h6,8-9,14,20,27H,7,10-13,15,26H2,1-5H3
• InChIKey: SFGGSXSINJSYIN-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 161.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.57
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate?

The IUPAC name of [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate (CID 70388119) is [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate.

What is the SMILES notation for [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate?

The canonical SMILES for [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate is COCCOC(=O)OC1=C(C)NC(C)=C(OC(=O)OCC(C)(C)CCCN)C1c1cccc([N+](=O)[O-])c1.

What is the InChIKey of [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate?

The InChIKey is SFGGSXSINJSYIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O9/c1-16-21(36-23(29)34-13-12-33-5)20(18-8-6-9-19(14-18)28(31)32)22(17(2)27-16)37-24(30)35-15-25(3,4)10-7-11-26/h6,8-9,14,20,27H,7,10-13,15,26H2,1-5H3.

What are the key properties of [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate?

[5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate has a molecular weight of 521.57 g/mol, XLogP of 4.46, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [5-(5-amino-2,2-dimethylpentoxy)carbonyloxy-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] 2-methoxyethyl carbonate is sourced from PubChem (CID 70388119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).