N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

C58H65F2N11O6 — CID 172589429

About N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide

N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 172589429) has the molecular formula C58H65F2N11O6 and a molecular weight of 1050.22 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

• Compound Name: N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• PubChem CID: 172589429
• Molecular Formula: C58H65F2N11O6
• Molecular Weight: 1050.22 g/mol
• Exact Mass: 1049.51
• IUPAC Name: N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)NC(C)(C)C)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C58H65F2N11O6/c1-5-41-45(59)11-6-35-25-40(72)26-43(48(35)41)50-49(60)51-44(27-61-50)52(69-30-38-7-8-39(31-69)71(38)56(76)65-57(2,3)4)64-55(63-51)77-33-58(16-17-58)32-67-22-20-66(21-23-67)28-34-14-18-68(19-15-34)37-9-10-42-36(24-37)29-70(54(42)75)46-12-13-47(73)62-53(46)74/h1,6,9-11,24-27,34,38-39,46,72H,7-8,12-23,28-33H2,2-4H3,(H,65,76)(H,62,73,74)
• InChIKey: MJFCHGSDDSJTPR-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 179.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1050.22
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The IUPAC name of N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide (CID 172589429) is N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide.

What is the SMILES notation for N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The canonical SMILES for N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)NC(C)(C)C)nc(OCC5(CN6CCN(CC7CCN(c8ccc9c(c8)CN(C8CCC(=O)NC8=O)C9=O)CC7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

The InChIKey is MJFCHGSDDSJTPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65F2N11O6/c1-5-41-45(59)11-6-35-25-40(72)26-43(48(35)41)50-49(60)51-44(27-61-50)52(69-30-38-7-8-39(31-69)71(38)56(76)65-57(2,3)4)64-55(63-51)77-33-58(16-17-58)32-67-22-20-66(21-23-67)28-34-14-18-68(19-15-34)37-9-10-42-36(24-37)29-70(54(42)75)46-12-13-47(73)62-53(46)74/h1,6,9-11,24-27,34,38-39,46,72H,7-8,12-23,28-33H2,2-4H3,(H,65,76)(H,62,73,74).

What are the key properties of N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide?

N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 1050.22 g/mol, XLogP of 6.43, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-3-[2-[[1-[[4-[[1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 172589429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).