1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

C29H32FN5O5S2 — CID 67966390

About 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea

1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (PubChem CID 67966390) has the molecular formula C29H32FN5O5S2 and a molecular weight of 613.74 g/mol. Its IUPAC name is 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
• PubChem CID: 67966390
• Molecular Formula: C29H32FN5O5S2
• Molecular Weight: 613.74 g/mol
• Exact Mass: 613.18
• IUPAC Name: 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea
• SMILES: Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCCCC5)ccc4C3=O)c(F)c2)s1
• InChI: InChI=1S/C29H32FN5O5S2/c1-19-6-11-27(41-19)42(39,40)33-29(38)32-22-8-10-25(24(30)18-22)35-26(36)17-20-16-21(7-9-23(20)28(35)37)31-12-5-15-34-13-3-2-4-14-34/h6-11,16,18,31H,2-5,12-15,17H2,1H3,(H2,32,33,38)
• InChIKey: KSSLKRPRIZPFDP-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 127.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.74
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea (CID 67966390) is 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)Nc2ccc(N3C(=O)Cc4cc(NCCCN5CCCCC5)ccc4C3=O)c(F)c2)s1.

What is the InChIKey of 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

The InChIKey is KSSLKRPRIZPFDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN5O5S2/c1-19-6-11-27(41-19)42(39,40)33-29(38)32-22-8-10-25(24(30)18-22)35-26(36)17-20-16-21(7-9-23(20)28(35)37)31-12-5-15-34-13-3-2-4-14-34/h6-11,16,18,31H,2-5,12-15,17H2,1H3,(H2,32,33,38).

What are the key properties of 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea?

1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea has a molecular weight of 613.74 g/mol, XLogP of 4.72, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1,3-dioxo-6-(3-piperidin-1-ylpropylamino)-4H-isoquinolin-2-yl]-3-fluorophenyl]-3-(5-methylthiophen-2-yl)sulfonylurea is sourced from PubChem (CID 67966390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).