3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

C43H55FN10O5 — CID 170585878

About 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione

3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (PubChem CID 170585878) has the molecular formula C43H55FN10O5 and a molecular weight of 810.98 g/mol. Its IUPAC name is 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• PubChem CID: 170585878
• Molecular Formula: C43H55FN10O5
• Molecular Weight: 810.98 g/mol
• Exact Mass: 810.43
• IUPAC Name: 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione
• SMILES: CCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCN(CC3CCN(c4ccc5c(c4)C(O)N(C4CCC(=O)NC4=O)C5)CC3)CC1(C)C)C2
• InChI: InChI=1S/C43H55FN10O5/c1-4-43-24-45-38-35(21-33(47-48-38)30-6-5-7-32(44)37(30)56)53(43)19-17-51(26-43)41(59)54-18-16-49(25-42(54,2)3)22-27-12-14-50(15-13-27)29-9-8-28-23-52(40(58)31(28)20-29)34-10-11-36(55)46-39(34)57/h5-9,20-21,27,34,40,56,58H,4,10-19,22-26H2,1-3H3,(H,45,48)(H,46,55,57)
• InChIKey: CQZQUNAMHMEABK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 160.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	810.98
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione (CID 170585878) is 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is CCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)N1CCN(CC3CCN(c4ccc5c(c4)C(O)N(C4CCC(=O)NC4=O)C5)CC3)CC1(C)C)C2.

What is the InChIKey of 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

The InChIKey is CQZQUNAMHMEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H55FN10O5/c1-4-43-24-45-38-35(21-33(47-48-38)30-6-5-7-32(44)37(30)56)53(43)19-17-51(26-43)41(59)54-18-16-49(25-42(54,2)3)22-27-12-14-50(15-13-27)29-9-8-28-23-52(40(58)31(28)20-29)34-10-11-36(55)46-39(34)57/h5-9,20-21,27,34,40,56,58H,4,10-19,22-26H2,1-3H3,(H,45,48)(H,46,55,57).

What are the key properties of 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione?

3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione has a molecular weight of 810.98 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-3,3-dimethylpiperazin-1-yl]methyl]piperidin-1-yl]-1-hydroxy-1,3-dihydroisoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170585878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).