13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

C69H79N23O5S3 — CID 167634657

About 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one

13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (PubChem CID 167634657) has the molecular formula C69H79N23O5S3 and a molecular weight of 1406.75 g/mol. Its IUPAC name is 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

Molecular Properties

• Compound Name: 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• PubChem CID: 167634657
• Molecular Formula: C69H79N23O5S3
• Molecular Weight: 1406.75 g/mol
• Exact Mass: 1405.58
• IUPAC Name: 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one
• SMILES: C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4C)c(C)c2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(C)C2=O
• InChI: InChI=1S/C25H28N8O2S.C22H26N8OS.C22H25N7O2S/c1-6-20(34)33-11-9-32(10-12-33)17-7-8-18(15(2)13-17)28-25-26-14-19-22(29-25)31(5)24-21(23(35)30(19)4)27-16(3)36-24;1-14-24-18-20(31)28(3)17-13-23-22(26-19(17)29(4)21(18)32-14)25-15-5-7-16(8-6-15)30-11-9-27(2)10-12-30;1-13-24-18-20(31)27(2)17-12-23-22(26-19(17)28(3)21(18)32-13)25-14-4-6-15(7-5-14)29-10-8-16(30)9-11-29/h6-8,13-14H,1,9-12H2,2-5H3,(H,26,28,29);5-8,13H,9-12H2,1-4H3,(H,23,25,26);4-7,12,16,30H,8-11H2,1-3H3,(H,23,25,26)
• InChIKey: OHMASYQCBVGMAS-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 276.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 27
• Rotatable Bonds: 10
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1406.75
LogP ≤ 5	9.88
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The IUPAC name of 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one (CID 167634657) is 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one.

What is the SMILES notation for 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The canonical SMILES for 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is C=CC(=O)N1CCN(c2ccc(Nc3ncc4c(n3)N(C)c3sc(C)nc3C(=O)N4C)c(C)c2)CC1.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCC(O)CC4)cc3)ncc1N(C)C2=O.Cc1nc2c(s1)N(C)c1nc(Nc3ccc(N4CCN(C)CC4)cc3)ncc1N(C)C2=O.

What is the InChIKey of 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

The InChIKey is OHMASYQCBVGMAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O2S.C22H26N8OS.C22H25N7O2S/c1-6-20(34)33-11-9-32(10-12-33)17-7-8-18(15(2)13-17)28-25-26-14-19-22(29-25)31(5)24-21(23(35)30(19)4)27-16(3)36-24;1-14-24-18-20(31)28(3)17-13-23-22(26-19(17)29(4)21(18)32-14)25-15-5-7-16(8-6-15)30-11-9-27(2)10-12-30;1-13-24-18-20(31)27(2)17-12-23-22(26-19(17)28(3)21(18)32-13)25-14-4-6-15(7-5-14)29-10-8-16(30)9-11-29/h6-8,13-14H,1,9-12H2,2-5H3,(H,26,28,29);5-8,13H,9-12H2,1-4H3,(H,23,25,26);4-7,12,16,30H,8-11H2,1-3H3,(H,23,25,26).

What are the key properties of 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one?

13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one has a molecular weight of 1406.75 g/mol, XLogP of 9.88, 10 rotatable bonds, 4 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[4-(4-hydroxypiperidin-1-yl)anilino]-2,5,9-trimethyl-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[4-(4-methylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one;2,5,9-trimethyl-13-[2-methyl-4-(4-prop-2-enoylpiperazin-1-yl)anilino]-4-thia-2,6,9,12,14-pentazatricyclo[8.4.0.03,7]tetradeca-1(14),3(7),5,10,12-pentaen-8-one is sourced from PubChem (CID 167634657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).