[(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate

C57H59F2N11O7 — CID 171073013

About [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate

[(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate (PubChem CID 171073013) has the molecular formula C57H59F2N11O7 and a molecular weight of 1048.16 g/mol. Its IUPAC name is [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate
• PubChem CID: 171073013
• Molecular Formula: C57H59F2N11O7
• Molecular Weight: 1048.16 g/mol
• Exact Mass: 1047.46
• IUPAC Name: [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC6CNC(C6)C5)nc(OC[C@@]56CC[C@@H](COC(=O)N7CCN(CCCNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)N5CC(=C)C6)nc4c3F)c12
• InChI: InChI=1S/C57H59F2N11O7/c1-3-38-42(58)12-11-35-7-4-8-39(46(35)38)49-48(59)50-41(28-62-49)51(68-20-16-34-25-36(30-68)61-27-34)65-55(64-50)77-32-57-17-15-37(69(57)29-33(2)26-57)31-76-56(75)67-23-21-66(22-24-67)19-6-18-60-43-10-5-9-40-47(43)54(74)70(53(40)73)44-13-14-45(71)63-52(44)72/h1,4-5,7-12,28,34,36-37,44,60-61H,2,6,13-27,29-32H2,(H,63,71,72)/t34?,36?,37-,44?,57-/m0/s1
• InChIKey: SKFLCFYZJQLRQW-KNVYWSJLSA-N
• XLogP: 5.49
• TPSA: 194.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1048.16
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate?

The IUPAC name of [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate (CID 171073013) is [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate.

What is the SMILES notation for [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate?

The canonical SMILES for [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CCC6CNC(C6)C5)nc(OC[C@@]56CC[C@@H](COC(=O)N7CCN(CCCNc8cccc9c8C(=O)N(C8CCC(=O)NC8=O)C9=O)CC7)N5CC(=C)C6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate?

The InChIKey is SKFLCFYZJQLRQW-KNVYWSJLSA-N. The full InChI is InChI=1S/C57H59F2N11O7/c1-3-38-42(58)12-11-35-7-4-8-39(46(35)38)49-48(59)50-41(28-62-49)51(68-20-16-34-25-36(30-68)61-27-34)65-55(64-50)77-32-57-17-15-37(69(57)29-33(2)26-57)31-76-56(75)67-23-21-66(22-24-67)19-6-18-60-43-10-5-9-40-47(43)54(74)70(53(40)73)44-13-14-45(71)63-52(44)72/h1,4-5,7-12,28,34,36-37,44,60-61H,2,6,13-27,29-32H2,(H,63,71,72)/t34?,36?,37-,44?,57-/m0/s1.

What are the key properties of [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate?

[(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate has a molecular weight of 1048.16 g/mol, XLogP of 5.49, 13 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[4-(3,8-diazabicyclo[4.2.1]nonan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methylidene-2,3,5,7-tetrahydro-1H-pyrrolizin-3-yl]methyl 4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]propyl]piperazine-1-carboxylate is sourced from PubChem (CID 171073013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).