[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate

C28H33N3O8 — CID 70570479

About [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate

[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (PubChem CID 70570479) has the molecular formula C28H33N3O8 and a molecular weight of 539.59 g/mol. Its IUPAC name is [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
• PubChem CID: 70570479
• Molecular Formula: C28H33N3O8
• Molecular Weight: 539.59 g/mol
• Exact Mass: 539.23
• IUPAC Name: [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate
• SMILES: CC1=C(OC(=O)OCCN(C)Cc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(OC(=O)OC(C)C)=C(C)N1
• InChI: InChI=1S/C28H33N3O8/c1-18(2)37-28(33)39-26-20(4)29-19(3)25(24(26)22-12-9-13-23(16-22)31(34)35)38-27(32)36-15-14-30(5)17-21-10-7-6-8-11-21/h6-13,16,18,24,29H,14-15,17H2,1-5H3
• InChIKey: QHXMVHCWYPUFFP-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 129.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.59
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?

The IUPAC name of [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate (CID 70570479) is [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate.

What is the SMILES notation for [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?

The canonical SMILES for [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is CC1=C(OC(=O)OCCN(C)Cc2ccccc2)C(c2cccc([N+](=O)[O-])c2)C(OC(=O)OC(C)C)=C(C)N1.

What is the InChIKey of [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?

The InChIKey is QHXMVHCWYPUFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O8/c1-18(2)37-28(33)39-26-20(4)29-19(3)25(24(26)22-12-9-13-23(16-22)31(34)35)38-27(32)36-15-14-30(5)17-21-10-7-6-8-11-21/h6-13,16,18,24,29H,14-15,17H2,1-5H3.

What are the key properties of [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate?

[5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate has a molecular weight of 539.59 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-[2-[benzyl(methyl)amino]ethoxycarbonyloxy]-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridin-3-yl] propan-2-yl carbonate is sourced from PubChem (CID 70570479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).