2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione

C29H31FN4O5S2 — CID 158136153

About 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione (PubChem CID 158136153) has the molecular formula C29H31FN4O5S2 and a molecular weight of 598.72 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 158136153
• Molecular Formula: C29H31FN4O5S2
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.17
• IUPAC Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C29H31FN4O5S2/c30-25-8-10-28(40-25)41(38,39)19-23(35)15-20-5-9-26(32-18-20)34-27(36)17-21-16-22(6-7-24(21)29(34)37)31-11-4-14-33-12-2-1-3-13-33/h5-10,16,18,31H,1-4,11-15,17,19H2
• InChIKey: FYWGCAGNERGDJA-UHFFFAOYSA-N
• XLogP: 3.89
• TPSA: 116.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione (CID 158136153) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione.

What is the SMILES notation for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione is O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is FYWGCAGNERGDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5S2/c30-25-8-10-28(40-25)41(38,39)19-23(35)15-20-5-9-26(32-18-20)34-27(36)17-21-16-22(6-7-24(21)29(34)37)31-11-4-14-33-12-2-1-3-13-33/h5-10,16,18,31H,1-4,11-15,17,19H2.

What are the key properties of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione?

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 598.72 g/mol, XLogP of 3.89, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-piperidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 158136153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).