8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

C25H30N4O7S — CID 87498079

About 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid

8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (PubChem CID 87498079) has the molecular formula C25H30N4O7S and a molecular weight of 530.60 g/mol. Its IUPAC name is 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
• PubChem CID: 87498079
• Molecular Formula: C25H30N4O7S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.18
• IUPAC Name: 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid
• SMILES: C#CCN(CCN(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1
• InChI: InChI=1S/C25H30N4O7S/c1-7-10-28(11-12-29(15(2)3)24(33)36-25(4,5)6)37(34,35)16-8-9-19-17(13-16)20-18(23(31)32)14-26-21(20)22(30)27-19/h1,8-9,13-15,26H,10-12H2,2-6H3,(H,27,30)(H,31,32)
• InChIKey: HFRLEDZPYUDKKV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 152.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?

The IUPAC name of 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid (CID 87498079) is 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid.

What is the SMILES notation for 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?

The canonical SMILES for 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is C#CCN(CCN(C(=O)OC(C)(C)C)C(C)C)S(=O)(=O)c1ccc2[nH]c(=O)c3[nH]cc(C(=O)O)c3c2c1.

What is the InChIKey of 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?

The InChIKey is HFRLEDZPYUDKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O7S/c1-7-10-28(11-12-29(15(2)3)24(33)36-25(4,5)6)37(34,35)16-8-9-19-17(13-16)20-18(23(31)32)14-26-21(20)22(30)27-19/h1,8-9,13-15,26H,10-12H2,2-6H3,(H,27,30)(H,31,32).

What are the key properties of 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid?

8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid has a molecular weight of 530.60 g/mol, XLogP of 2.98, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(2-methylpropan-2-yl)oxycarbonyl-propan-2-ylamino]ethyl-prop-2-ynylsulfamoyl]-4-oxo-3,5-dihydropyrrolo[2,3-c]quinoline-1-carboxylic acid is sourced from PubChem (CID 87498079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).