tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C59H68ClFN10O7 — CID 171656855

About tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171656855) has the molecular formula C59H68ClFN10O7 and a molecular weight of 1083.71 g/mol. Its IUPAC name is tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171656855
• Molecular Formula: C59H68ClFN10O7
• Molecular Weight: 1083.71 g/mol
• Exact Mass: 1082.49
• IUPAC Name: tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(CN4CCC5(CC4)CC(CN4CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC4)C5)CC3)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc13)C2
• InChI: InChI=1S/C59H68ClFN10O7/c1-57(2,3)78-56(76)71-39-7-8-40(71)32-69(31-39)52-44-28-62-50(43-25-41(72)24-36-5-4-6-45(60)48(36)43)49(61)51(44)64-55(65-52)77-34-59(13-14-59)33-67-17-15-58(16-18-67)26-35(27-58)29-66-19-21-68(22-20-66)38-9-10-42-37(23-38)30-70(54(42)75)46-11-12-47(73)63-53(46)74/h4-6,9-10,23-25,28,35,39-40,46,72H,7-8,11-22,26-27,29-34H2,1-3H3,(H,63,73,74)/t39?,40?,46-/m0/s1
• InChIKey: NCWHPBOCZLXDDZ-FAUKDZBVSA-N
• XLogP: 8.17
• TPSA: 177.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1083.71
LogP ≤ 5	8.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171656855) is tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CN(c1nc(OCC3(CN4CCC5(CC4)CC(CN4CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC4)C5)CC3)nc3c(F)c(-c4cc(O)cc5cccc(Cl)c45)ncc13)C2.

What is the InChIKey of tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is NCWHPBOCZLXDDZ-FAUKDZBVSA-N. The full InChI is InChI=1S/C59H68ClFN10O7/c1-57(2,3)78-56(76)71-39-7-8-40(71)32-69(31-39)52-44-28-62-50(43-25-41(72)24-36-5-4-6-45(60)48(36)43)49(61)51(44)64-55(65-52)77-34-59(13-14-59)33-67-17-15-58(16-18-67)26-35(27-58)29-66-19-21-68(22-20-66)38-9-10-42-37(23-38)30-70(54(42)75)46-11-12-47(73)63-53(46)74/h4-6,9-10,23-25,28,35,39-40,46,72H,7-8,11-22,26-27,29-34H2,1-3H3,(H,63,73,74)/t39?,40?,46-/m0/s1.

What are the key properties of tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1083.71 g/mol, XLogP of 8.17, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-(8-chloro-3-hydroxynaphthalen-1-yl)-2-[[1-[[2-[[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]methyl]-7-azaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171656855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).