6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H35N3O10 — CID 58862174

About 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 58862174) has the molecular formula C28H35N3O10 and a molecular weight of 573.60 g/mol. Its IUPAC name is 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• PubChem CID: 58862174
• Molecular Formula: C28H35N3O10
• Molecular Weight: 573.60 g/mol
• Exact Mass: 573.23
• IUPAC Name: 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
• SMILES: COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCO[N+](=O)[O-])C(C(=O)O)C2
• InChI: InChI=1S/C28H35N3O10/c1-18(26(32)30-17-21-16-25(39-3)24(38-2)15-20(21)14-23(30)27(33)34)29-22(11-10-19-8-5-4-6-9-19)28(35)40-12-7-13-41-31(36)37/h4-6,8-9,15-16,18,22-23,29H,7,10-14,17H2,1-3H3,(H,33,34)
• InChIKey: QZVJAEQAQXSNAO-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 166.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.60
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The IUPAC name of 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 58862174) is 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

What is the SMILES notation for 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The canonical SMILES for 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1cc2c(cc1OC)CN(C(=O)C(C)NC(CCc1ccccc1)C(=O)OCCCO[N+](=O)[O-])C(C(=O)O)C2.

What is the InChIKey of 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

The InChIKey is QZVJAEQAQXSNAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O10/c1-18(26(32)30-17-21-16-25(39-3)24(38-2)15-20(21)14-23(30)27(33)34)29-22(11-10-19-8-5-4-6-9-19)28(35)40-12-7-13-41-31(36)37/h4-6,8-9,15-16,18,22-23,29H,7,10-14,17H2,1-3H3,(H,33,34).

What are the key properties of 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?

6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 573.60 g/mol, XLogP of 2.16, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6,7-dimethoxy-2-[2-[[1-(3-nitrooxypropoxy)-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 58862174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).