5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

C30H39N3O8 — CID 11215233

About 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate

5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (PubChem CID 11215233) has the molecular formula C30H39N3O8 and a molecular weight of 569.66 g/mol. Its IUPAC name is 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

Molecular Properties

• Compound Name: 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• PubChem CID: 11215233
• Molecular Formula: C30H39N3O8
• Molecular Weight: 569.66 g/mol
• Exact Mass: 569.27
• IUPAC Name: 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
• SMILES: CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)OCCCCCO[N+](=O)[O-]
• InChI: InChI=1S/C30H39N3O8/c1-3-39-29(35)26(17-16-23-12-6-4-7-13-23)31-22(2)28(34)32-21-25-15-9-8-14-24(25)20-27(32)30(36)40-18-10-5-11-19-41-33(37)38/h4,6-9,12-15,22,26-27,31H,3,5,10-11,16-21H2,1-2H3
• InChIKey: QEKMXRMLILVNKT-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 137.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.66
LogP ≤ 5	3.40
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-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate?

The IUPAC name of 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate (CID 11215233) is 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate.

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

The canonical SMILES for 5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is CCOC(=O)C(CCc1ccccc1)NC(C)C(=O)N1Cc2ccccc2CC1C(=O)OCCCCCO[N+](=O)[O-].

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

The InChIKey is QEKMXRMLILVNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O8/c1-3-39-29(35)26(17-16-23-12-6-4-7-13-23)31-22(2)28(34)32-21-25-15-9-8-14-24(25)20-27(32)30(36)40-18-10-5-11-19-41-33(37)38/h4,6-9,12-15,22,26-27,31H,3,5,10-11,16-21H2,1-2H3.

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

5-nitrooxypentyl 2-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate has a molecular weight of 569.66 g/mol, XLogP of 3.40, 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-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate is sourced from PubChem (CID 11215233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).