tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C63H77FN10O8 — CID 171748391

About tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171748391) has the molecular formula C63H77FN10O8 and a molecular weight of 1121.37 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171748391
• Molecular Formula: C63H77FN10O8
• Molecular Weight: 1121.37 g/mol
• Exact Mass: 1120.59
• IUPAC Name: tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCC7(CC6)CN(CC6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
• InChI: InChI=1S/C63H77FN10O8/c1-6-40-8-7-9-41-27-46(81-38-79-5)28-48(52(40)41)54-53(64)55-49(29-65-54)56(72-32-44-10-11-45(33-72)74(44)60(78)82-61(2,3)4)68-59(67-55)80-37-63(18-19-63)36-69-24-20-62(21-25-69)34-70(35-62)30-39-16-22-71(23-17-39)43-12-13-47-42(26-43)31-73(58(47)77)50-14-15-51(75)66-57(50)76/h7-9,12-13,26-29,39,44-45,50H,6,10-11,14-25,30-38H2,1-5H3,(H,66,75,76)/t44?,45?,50-/m0/s1
• InChIKey: LQMRFURJBCHOQL-JJIHXESUSA-N
• XLogP: 8.35
• TPSA: 175.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.37
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171748391) is tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-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-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CCc1cccc2cc(OCOC)cc(-c3ncc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OCC5(CN6CCC7(CC6)CN(CC6CCN(c8ccc9c(c8)CN([C@H]8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12.

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

The InChIKey is LQMRFURJBCHOQL-JJIHXESUSA-N. The full InChI is InChI=1S/C63H77FN10O8/c1-6-40-8-7-9-41-27-46(81-38-79-5)28-48(52(40)41)54-53(64)55-49(29-65-54)56(72-32-44-10-11-45(33-72)74(44)60(78)82-61(2,3)4)68-59(67-55)80-37-63(18-19-63)36-69-24-20-62(21-25-69)34-70(35-62)30-39-16-22-71(23-17-39)43-12-13-47-42(26-43)31-73(58(47)77)50-14-15-51(75)66-57(50)76/h7-9,12-13,26-29,39,44-45,50H,6,10-11,14-25,30-38H2,1-5H3,(H,66,75,76)/t44?,45?,50-/m0/s1.

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

tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1121.37 g/mol, XLogP of 8.35, 15 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-[[2-[[1-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]cyclopropyl]methoxy]-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171748391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).