4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid

C30H37N7O6S — CID 170169755

About 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid

4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid (PubChem CID 170169755) has the molecular formula C30H37N7O6S and a molecular weight of 623.74 g/mol. Its IUPAC name is 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid
• PubChem CID: 170169755
• Molecular Formula: C30H37N7O6S
• Molecular Weight: 623.74 g/mol
• Exact Mass: 623.25
• IUPAC Name: 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid
• SMILES: CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)N1CCN(C(=O)O)CC1
• InChI: InChI=1S/C30H37N7O6S/c1-34(2)10-5-15-43-27-24(33-44(41,42)37-13-11-36(12-14-37)29(39)40)17-21(18-32-27)20-6-7-23-22(16-20)26-25(19-31-23)35(3)28(38)30(26)8-4-9-30/h6-7,16-19,33H,4-5,8-15H2,1-3H3,(H,39,40)
• InChIKey: PVYCPPFAHIXFPR-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 148.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.74
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid?

The IUPAC name of 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid (CID 170169755) is 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid.

What is the SMILES notation for 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid?

The canonical SMILES for 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid is CN(C)CCCOc1ncc(-c2ccc3ncc4c(c3c2)C2(CCC2)C(=O)N4C)cc1NS(=O)(=O)N1CCN(C(=O)O)CC1.

What is the InChIKey of 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid?

The InChIKey is PVYCPPFAHIXFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6S/c1-34(2)10-5-15-43-27-24(33-44(41,42)37-13-11-36(12-14-37)29(39)40)17-21(18-32-27)20-6-7-23-22(16-20)26-25(19-31-23)35(3)28(38)30(26)8-4-9-30/h6-7,16-19,33H,4-5,8-15H2,1-3H3,(H,39,40).

What are the key properties of 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid?

4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid has a molecular weight of 623.74 g/mol, XLogP of 2.98, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[3-(dimethylamino)propoxy]-5-(3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-3-pyridinyl]sulfamoyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 170169755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).