[(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate

C58H64F2N10O7 — CID 174305434

About [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate

[(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate (PubChem CID 174305434) has the molecular formula C58H64F2N10O7 and a molecular weight of 1051.21 g/mol. Its IUPAC name is [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate
• PubChem CID: 174305434
• Molecular Formula: C58H64F2N10O7
• Molecular Weight: 1051.21 g/mol
• Exact Mass: 1050.49
• IUPAC Name: [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N(C)CCCCCCCCNc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(C)C6)nc4c3F)c12
• InChI: InChI=1S/C58H64F2N10O7/c1-4-40-45(59)19-14-35-12-11-13-42(48(35)40)50-49(60)51-44(28-62-50)52(68-30-37-15-16-38(31-68)63-37)66-56(65-51)77-33-58-23-22-39(69(58)29-34(2)27-58)32-76-57(75)67(3)25-10-8-6-5-7-9-24-61-36-17-18-41-43(26-36)55(74)70(54(41)73)46-20-21-47(71)64-53(46)72/h1,11-14,17-19,26,28,34,37-39,46,61,63H,5-10,15-16,20-25,27,29-33H2,2-3H3,(H,64,71,72)/t34?,37?,38?,39-,46?,58-/m0/s1
• InChIKey: KTWZHKRONGHTIX-ZDHGELCRSA-N
• XLogP: 7.59
• TPSA: 191.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1051.21
LogP ≤ 5	7.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate?

The IUPAC name of [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate (CID 174305434) is [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate.

What is the SMILES notation for [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate?

The canonical SMILES for [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC[C@@]56CC[C@@H](COC(=O)N(C)CCCCCCCCNc7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)N5CC(C)C6)nc4c3F)c12.

What is the InChIKey of [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate?

The InChIKey is KTWZHKRONGHTIX-ZDHGELCRSA-N. The full InChI is InChI=1S/C58H64F2N10O7/c1-4-40-45(59)19-14-35-12-11-13-42(48(35)40)50-49(60)51-44(28-62-50)52(68-30-37-15-16-38(31-68)63-37)66-56(65-51)77-33-58-23-22-39(69(58)29-34(2)27-58)32-76-57(75)67(3)25-10-8-6-5-7-9-24-61-36-17-18-41-43(26-36)55(74)70(54(41)73)46-20-21-47(71)64-53(46)72/h1,11-14,17-19,26,28,34,37-39,46,61,63H,5-10,15-16,20-25,27,29-33H2,2-3H3,(H,64,71,72)/t34?,37?,38?,39-,46?,58-/m0/s1.

What are the key properties of [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate?

[(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate has a molecular weight of 1051.21 g/mol, XLogP of 7.59, 18 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,8S)-8-[[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]-6-methyl-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl N-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]amino]octyl]-N-methylcarbamate is sourced from PubChem (CID 174305434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).