2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid

C26H26N4O7S — CID 68936420

About 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid

2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid (PubChem CID 68936420) has the molecular formula C26H26N4O7S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid
• PubChem CID: 68936420
• Molecular Formula: C26H26N4O7S
• Molecular Weight: 538.58 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid
• SMILES: O=C(O)Cc1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)NC4CCCN(C(=O)OCc5ccccc5)C4)cc3c12
• InChI: InChI=1S/C26H26N4O7S/c31-22(32)11-17-13-27-24-23(17)20-12-19(8-9-21(20)28-25(24)33)38(35,36)29-18-7-4-10-30(14-18)26(34)37-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,12-13,18,27,29H,4,7,10-11,14-15H2,(H,28,33)(H,31,32)
• InChIKey: WPPLGPONEMDFHF-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 161.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.58
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid?

The IUPAC name of 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid (CID 68936420) is 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid.

What is the SMILES notation for 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid?

The canonical SMILES for 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid is O=C(O)Cc1c[nH]c2c(=O)[nH]c3ccc(S(=O)(=O)NC4CCCN(C(=O)OCc5ccccc5)C4)cc3c12.

What is the InChIKey of 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid?

The InChIKey is WPPLGPONEMDFHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O7S/c31-22(32)11-17-13-27-24-23(17)20-12-19(8-9-21(20)28-25(24)33)38(35,36)29-18-7-4-10-30(14-18)26(34)37-15-16-5-2-1-3-6-16/h1-3,5-6,8-9,12-13,18,27,29H,4,7,10-11,14-15H2,(H,28,33)(H,31,32).

What are the key properties of 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid?

2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid has a molecular weight of 538.58 g/mol, XLogP of 2.72, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-oxo-8-[(1-phenylmethoxycarbonylpiperidin-3-yl)sulfamoyl]-3,5-dihydropyrrolo[2,3-c]quinolin-1-yl]acetic acid is sourced from PubChem (CID 68936420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).