[(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate

C58H60F2N10O7 — CID 174305775

About [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate

[(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate (PubChem CID 174305775) has the molecular formula C58H60F2N10O7 and a molecular weight of 1047.18 g/mol. Its IUPAC name is [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate
• PubChem CID: 174305775
• Molecular Formula: C58H60F2N10O7
• Molecular Weight: 1047.18 g/mol
• Exact Mass: 1046.46
• IUPAC Name: [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N7CCN(CCNc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CCC5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C58H60F2N10O7/c1-3-40-45(59)14-8-35-5-4-6-42(48(35)40)50-49(60)51-44(28-62-50)52(69-29-38-10-11-39(30-69)63-38)66-56(65-51)77-32-58-18-17-34(7-9-36(58)25-33(2)27-58)31-76-57(75)68-23-21-67(22-24-68)20-19-61-37-12-13-41-43(26-37)55(74)70(54(41)73)46-15-16-47(71)64-53(46)72/h1,4-6,8,12-14,26,28,34,36,38-39,46,61,63H,2,7,9-11,15-25,27,29-32H2,(H,64,71,72)/t34-,36?,38?,39?,46?,58-/m0/s1
• InChIKey: ODDBRGQCJFFHHD-RNXPQMANSA-N
• XLogP: 6.83
• TPSA: 191.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.18
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate?

The IUPAC name of [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate (CID 174305775) is [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate.

What is the SMILES notation for [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate?

The canonical SMILES for [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N7CCN(CCNc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)CCC5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate?

The InChIKey is ODDBRGQCJFFHHD-RNXPQMANSA-N. The full InChI is InChI=1S/C58H60F2N10O7/c1-3-40-45(59)14-8-35-5-4-6-42(48(35)40)50-49(60)51-44(28-62-50)52(69-29-38-10-11-39(30-69)63-38)66-56(65-51)77-32-58-18-17-34(7-9-36(58)25-33(2)27-58)31-76-57(75)68-23-21-67(22-24-68)20-19-61-37-12-13-41-43(26-37)55(74)70(54(41)73)46-15-16-47(71)64-53(46)72/h1,4-6,8,12-14,26,28,34,36,38-39,46,61,63H,2,7,9-11,15-25,27,29-32H2,(H,64,71,72)/t34-,36?,38?,39?,46?,58-/m0/s1.

What are the key properties of [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate?

[(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate has a molecular weight of 1047.18 g/mol, XLogP of 6.83, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(6S,8aR)-8a-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-2-methylidene-1,3,3a,4,5,6,7,8-octahydroazulen-6-yl]methyl 4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 174305775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).