5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C31H41N3O8 — CID 142974804

About 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 142974804) has the molecular formula C31H41N3O8 and a molecular weight of 583.68 g/mol. Its IUPAC name is 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 142974804
• Molecular Formula: C31H41N3O8
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.29
• IUPAC Name: 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)C(CCC1=CC=CCC=C1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)OCCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C31H41N3O8/c1-3-40-30(36)27(18-17-24-13-7-4-5-8-14-24)32-23(2)29(35)33-22-26-16-10-9-15-25(26)21-28(33)31(37)41-19-11-6-12-20-42-34(38)39/h4,7-10,13-16,23,27-28,32H,3,5-6,11-12,17-22H2,1-2H3
• InChIKey: ZNKVHHPWIKXVJE-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
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 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 142974804) is 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

What is the SMILES notation for 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The canonical SMILES for 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C(CCC1=CC=CCC=C1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)OCCCCCO[N+](=O)[O-].

What is the InChIKey of 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The InChIKey is ZNKVHHPWIKXVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41N3O8/c1-3-40-30(36)27(18-17-24-13-7-4-5-8-14-24)32-23(2)29(35)33-22-26-16-10-9-15-25(26)21-28(33)31(37)41-19-11-6-12-20-42-34(38)39/h4,7-10,13-16,23,27-28,32H,3,5-6,11-12,17-22H2,1-2H3.

What are the key properties of 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 583.68 g/mol, XLogP of 3.99, 16 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-nitrooxypentyl 2-[2-[(4-cyclohepta-1,3,6-trien-1-yl-1-ethoxy-1-oxobutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 142974804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).