2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione

C108H107F4N15O21S8 — CID 158136149

About 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione (PubChem CID 158136149) has the molecular formula C108H107F4N15O21S8 and a molecular weight of 2283.66 g/mol. Its IUPAC name is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione.

Molecular Properties

• Compound Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione
• PubChem CID: 158136149
• Molecular Formula: C108H107F4N15O21S8
• Molecular Weight: 2283.66 g/mol
• Exact Mass: 2281.55
• IUPAC Name: 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione
• SMILES: O=C(Cc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C29H31FN4O5S2.C28H29FN4O6S2.C28H29FN4O5S2.C23H18FN3O5S2/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;29-24-5-7-27(40-24)41(37,38)18-22(34)14-19-2-6-25(31-17-19)33-26(35)16-20-15-21(3-4-23(20)28(33)36)30-8-1-9-32-10-12-39-13-11-32;29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-3-13-32-11-1-2-12-32;24-19-4-6-22(33-19)34(31,32)12-14(28)9-13-1-5-20(26-11-13)27-21(29)10-17-15-7-8-25-18(15)3-2-16(17)23(27)30/h5-10,16,18,31H,1-4,11-15,17,19H2;2-7,15,17,30H,1,8-14,16,18H2;4-9,15,17,30H,1-3,10-14,16,18H2;1-6,11,25H,7-10,12H2
• InChIKey: FTJJJMOQLMWEHO-UHFFFAOYSA-N
• XLogP: 12.68
• TPSA: 472.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 36
• Rotatable Bonds: 39
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2283.66
LogP ≤ 5	12.68
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	36

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-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione?

The IUPAC name of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione (CID 158136149) is 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione.

What is the SMILES notation for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione?

The canonical SMILES for 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione is O=C(Cc1ccc(N2C(=O)Cc3c(ccc4c3CCN4)C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCCN4CCOCC4)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-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione?

The InChIKey is FTJJJMOQLMWEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O5S2.C28H29FN4O6S2.C28H29FN4O5S2.C23H18FN3O5S2/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;29-24-5-7-27(40-24)41(37,38)18-22(34)14-19-2-6-25(31-17-19)33-26(35)16-20-15-21(3-4-23(20)28(33)36)30-8-1-9-32-10-12-39-13-11-32;29-24-7-9-27(39-24)40(37,38)18-22(34)14-19-4-8-25(31-17-19)33-26(35)16-20-15-21(5-6-23(20)28(33)36)30-10-3-13-32-11-1-2-12-32;24-19-4-6-22(33-19)34(31,32)12-14(28)9-13-1-5-20(26-11-13)27-21(29)10-17-15-7-8-25-18(15)3-2-16(17)23(27)30/h5-10,16,18,31H,1-4,11-15,17,19H2;2-7,15,17,30H,1,8-14,16,18H2;4-9,15,17,30H,1-3,10-14,16,18H2;1-6,11,25H,7-10,12H2.

What are the key properties of 2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione?

2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione has a molecular weight of 2283.66 g/mol, XLogP of 12.68, 39 rotatable bonds, 4 hydrogen bond donors, and 36 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-morpholin-4-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;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(3-pyrrolidin-1-ylpropylamino)-4H-isoquinoline-1,3-dione;7-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-1,2,3,9-tetrahydropyrrolo[3,2-f]isoquinoline-6,8-dione is sourced from PubChem (CID 158136149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).