6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione

C102H98F4N14O20S8 — CID 157077106

About 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione

6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione (PubChem CID 157077106) has the molecular formula C102H98F4N14O20S8 and a molecular weight of 2172.51 g/mol. Its IUPAC name is 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione.

Molecular Properties

• Compound Name: 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione
• PubChem CID: 157077106
• Molecular Formula: C102H98F4N14O20S8
• Molecular Weight: 2172.51 g/mol
• Exact Mass: 2170.48
• IUPAC Name: 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione
• SMILES: CCCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCC4CC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C28H29FN4O5S2.C25H25FN4O5S2.C25H22FN3O5S2.C24H22FN3O5S2/c29-24-7-9-27(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)30-10-13-32-11-2-1-3-12-32;1-29(2)10-9-27-18-4-5-20-17(12-18)13-23(32)30(25(20)33)22-7-3-16(14-28-22)11-19(31)15-37(34,35)24-8-6-21(26)36-24;26-21-6-8-24(35-21)36(33,34)14-19(30)9-16-3-7-22(28-13-16)29-23(31)11-17-10-18(27-12-15-1-2-15)4-5-20(17)25(29)32;1-2-9-26-17-4-5-19-16(11-17)12-22(30)28(24(19)31)21-7-3-15(13-27-21)10-18(29)14-35(32,33)23-8-6-20(25)34-23/h4-9,15,17,30H,1-3,10-14,16,18H2;3-8,12,14,27H,9-11,13,15H2,1-2H3;3-8,10,13,15,27H,1-2,9,11-12,14H2;3-8,11,13,26H,2,9-10,12,14H2,1H3
• InChIKey: ADCDYESEKHWLJY-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 460.52 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 34
• Rotatable Bonds: 38
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2172.51
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione?

The IUPAC name of 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione (CID 157077106) is 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione.

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

The canonical SMILES for 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione is CCCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.CN(C)CCNc1ccc2c(c1)CC(=O)N(c1ccc(CC(=O)CS(=O)(=O)c3ccc(F)s3)cn1)C2=O.O=C(Cc1ccc(N2C(=O)Cc3cc(NCC4CC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.O=C(Cc1ccc(N2C(=O)Cc3cc(NCCN4CCCCC4)ccc3C2=O)nc1)CS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione?

The InChIKey is ADCDYESEKHWLJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN4O5S2.C25H25FN4O5S2.C25H22FN3O5S2.C24H22FN3O5S2/c29-24-7-9-27(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)30-10-13-32-11-2-1-3-12-32;1-29(2)10-9-27-18-4-5-20-17(12-18)13-23(32)30(25(20)33)22-7-3-16(14-28-22)11-19(31)15-37(34,35)24-8-6-21(26)36-24;26-21-6-8-24(35-21)36(33,34)14-19(30)9-16-3-7-22(28-13-16)29-23(31)11-17-10-18(27-12-15-1-2-15)4-5-20(17)25(29)32;1-2-9-26-17-4-5-19-16(11-17)12-22(30)28(24(19)31)21-7-3-15(13-27-21)10-18(29)14-35(32,33)23-8-6-20(25)34-23/h4-9,15,17,30H,1-3,10-14,16,18H2;3-8,12,14,27H,9-11,13,15H2,1-2H3;3-8,10,13,15,27H,1-2,9,11-12,14H2;3-8,11,13,26H,2,9-10,12,14H2,1H3.

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

6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione has a molecular weight of 2172.51 g/mol, XLogP of 12.90, 38 rotatable bonds, 4 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropylmethylamino)-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;6-[2-(dimethylamino)ethylamino]-2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(2-piperidin-1-ylethylamino)-4H-isoquinoline-1,3-dione;2-[5-[3-(5-fluorothiophen-2-yl)sulfonyl-2-oxopropyl]-2-pyridinyl]-6-(propylamino)-4H-isoquinoline-1,3-dione is sourced from PubChem (CID 157077106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).