tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one

C130H130FN19O12S2 — CID 167599975

About tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one

tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one (PubChem CID 167599975) has the molecular formula C130H130FN19O12S2 and a molecular weight of 2233.72 g/mol. Its IUPAC name is tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one
• PubChem CID: 167599975
• Molecular Formula: C130H130FN19O12S2
• Molecular Weight: 2233.72 g/mol
• Exact Mass: 2231.96
• IUPAC Name: tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one
• SMILES: C=C1CCC(N2C(=O)c3cccc4c(Cc5cnc(C6CCN(C(=O)Cc7ccccc7)CC6)s5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cc5csc(C6CCN(C(=O)OC(C)(C)C)CC6)n5)ccc2c34)C(=O)N1.[C-]#[N+]c1ccc(N2CCCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=C)NC4=O)cn3)C2)c(F)c1
• InChI: InChI=1S/C34H32N4O3S.C33H29FN6O2.C32H35N5O3.C31H34N4O4S/c1-21-10-12-29(32(40)36-21)38-28-13-11-24(26-8-5-9-27(31(26)28)34(38)41)19-25-20-35-33(42-25)23-14-16-37(17-15-23)30(39)18-22-6-3-2-4-7-22;1-20-8-11-30(32(41)37-20)40-29-12-9-22(25-6-3-7-26(31(25)29)33(40)42)15-21-17-36-39(18-21)24-5-4-14-38(19-24)28-13-10-23(35-2)16-27(28)34;1-20-7-9-27(29(38)34-20)37-26-10-8-22(24-5-3-6-25(28(24)26)30(37)39)17-21-18-33-36(19-21)23-11-15-35(16-12-23)31(40)32(2)13-4-14-32;1-18-8-10-25(27(36)32-18)35-24-11-9-20(22-6-5-7-23(26(22)24)29(35)37)16-21-17-40-28(33-21)19-12-14-34(15-13-19)30(38)39-31(2,3)4/h2-9,11,13,20,23,29H,1,10,12,14-19H2,(H,36,40);3,6-7,9-10,12-13,16-18,24,30H,1,4-5,8,11,14-15,19H2,(H,37,41);3,5-6,8,10,18-19,23,27H,1,4,7,9,11-17H2,2H3,(H,34,38);5-7,9,11,17,19,25H,1,8,10,12-16H2,2-4H3,(H,32,36)
• InChIKey: JOZFOHUPRXAQNT-UHFFFAOYSA-N
• XLogP: 21.99
• TPSA: 336.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.72
LogP ≤ 5	21.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one?

The IUPAC name of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one (CID 167599975) is tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one.

What is the SMILES notation for tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one?

The canonical SMILES for tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one is C=C1CCC(N2C(=O)c3cccc4c(Cc5cnc(C6CCN(C(=O)Cc7ccccc7)CC6)s5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cc5cnn(C6CCN(C(=O)C7(C)CCC7)CC6)c5)ccc2c34)C(=O)N1.C=C1CCC(N2C(=O)c3cccc4c(Cc5csc(C6CCN(C(=O)OC(C)(C)C)CC6)n5)ccc2c34)C(=O)N1.[C-]#[N+]c1ccc(N2CCCC(n3cc(Cc4ccc5c6c(cccc46)C(=O)N5C4CCC(=C)NC4=O)cn3)C2)c(F)c1.

What is the InChIKey of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one?

The InChIKey is JOZFOHUPRXAQNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32N4O3S.C33H29FN6O2.C32H35N5O3.C31H34N4O4S/c1-21-10-12-29(32(40)36-21)38-28-13-11-24(26-8-5-9-27(31(26)28)34(38)41)19-25-20-35-33(42-25)23-14-16-37(17-15-23)30(39)18-22-6-3-2-4-7-22;1-20-8-11-30(32(41)37-20)40-29-12-9-22(25-6-3-7-26(31(25)29)33(40)42)15-21-17-36-39(18-21)24-5-4-14-38(19-24)28-13-10-23(35-2)16-27(28)34;1-20-7-9-27(29(38)34-20)37-26-10-8-22(24-5-3-6-25(28(24)26)30(37)39)17-21-18-33-36(19-21)23-11-15-35(16-12-23)31(40)32(2)13-4-14-32;1-18-8-10-25(27(36)32-18)35-24-11-9-20(22-6-5-7-23(26(22)24)29(35)37)16-21-17-40-28(33-21)19-12-14-34(15-13-19)30(38)39-31(2,3)4/h2-9,11,13,20,23,29H,1,10,12,14-19H2,(H,36,40);3,6-7,9-10,12-13,16-18,24,30H,1,4-5,8,11,14-15,19H2,(H,37,41);3,5-6,8,10,18-19,23,27H,1,4,7,9,11-17H2,2H3,(H,34,38);5-7,9,11,17,19,25H,1,8,10,12-16H2,2-4H3,(H,32,36).

What are the key properties of tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one?

tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one has a molecular weight of 2233.72 g/mol, XLogP of 21.99, 20 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]-1,3-thiazol-2-yl]piperidine-1-carboxylate;6-[[1-[1-(2-fluoro-4-isocyanophenyl)piperidin-3-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]methyl]-1-(6-methylidene-2-oxopiperidin-3-yl)benzo[cd]indol-2-one;1-(6-methylidene-2-oxopiperidin-3-yl)-6-[[2-[1-(2-phenylacetyl)piperidin-4-yl]-1,3-thiazol-5-yl]methyl]benzo[cd]indol-2-one is sourced from PubChem (CID 167599975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).