[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

C27H30N4O9S — CID 46088688

About [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone

[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (PubChem CID 46088688) has the molecular formula C27H30N4O9S and a molecular weight of 586.62 g/mol. Its IUPAC name is [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

Molecular Properties

• Compound Name: [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
• PubChem CID: 46088688
• Molecular Formula: C27H30N4O9S
• Molecular Weight: 586.62 g/mol
• Exact Mass: 586.17
• IUPAC Name: [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone
• SMILES: COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)c1)CC2
• InChI: InChI=1S/C27H30N4O9S/c1-37-22-5-4-20(41(35,36)30-9-8-18-14-24(38-2)25(39-3)15-19(18)17-30)16-21(22)28-10-12-29(13-11-28)27(32)23-6-7-26(40-23)31(33)34/h4-7,14-16H,8-13,17H2,1-3H3
• InChIKey: WVKMMJCGOHLQCM-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 144.90 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.62
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	0
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 [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

The IUPAC name of [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone (CID 46088688) is [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone.

What is the SMILES notation for [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

The canonical SMILES for [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is COc1cc2c(cc1OC)CN(S(=O)(=O)c1ccc(OC)c(N3CCN(C(=O)c4ccc([N+](=O)[O-])o4)CC3)c1)CC2.

What is the InChIKey of [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

The InChIKey is WVKMMJCGOHLQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O9S/c1-37-22-5-4-20(41(35,36)30-9-8-18-14-24(38-2)25(39-3)15-19(18)17-30)16-21(22)28-10-12-29(13-11-28)27(32)23-6-7-26(40-23)31(33)34/h4-7,14-16H,8-13,17H2,1-3H3.

What are the key properties of [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone?

[4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone has a molecular weight of 586.62 g/mol, XLogP of 2.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]-2-methoxyphenyl]piperazin-1-yl]-(5-nitrofuran-2-yl)methanone is sourced from PubChem (CID 46088688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).