tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C76H105FN10O9Si2 — CID 171657453

About tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171657453) has the molecular formula C76H105FN10O9Si2 and a molecular weight of 1377.91 g/mol. Its IUPAC name is tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171657453
• Molecular Formula: C76H105FN10O9Si2
• Molecular Weight: 1377.91 g/mol
• Exact Mass: 1376.76
• IUPAC Name: tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC[Si](CC)(CC)OC1CC2CN(c3nc(OCC4(CN5CCC(CCN6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)nc4c(F)c(-c5cc(OCOC)cc6cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c56)ncc34)CC1N2C(=O)OC(C)(C)C
• InChI: InChI=1S/C76H105FN10O9Si2/c1-14-97(15-2,16-3)96-64-40-57-44-85(45-63(64)87(57)74(91)95-75(10,11)12)70-61-42-78-68(60-41-58(94-48-92-13)39-54-19-17-18-53(66(54)60)27-37-98(49(4)5,50(6)7)51(8)9)67(77)69(61)80-73(81-70)93-47-76(28-29-76)46-83-31-25-52(26-32-83)24-30-82-33-35-84(36-34-82)56-20-21-59-55(38-56)43-86(72(59)90)62-22-23-65(88)79-71(62)89/h17-21,38-39,41-42,49-52,57,62-64H,14-16,22-26,28-36,40,43-48H2,1-13H3,(H,79,88,89)/t57?,62-,63?,64?/m0/s1
• InChIKey: UPVAHGOHXSCHGT-OZFMBRNVSA-N
• XLogP: 12.97
• TPSA: 184.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 23
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1377.91
LogP ≤ 5	12.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171657453) is tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is CC[Si](CC)(CC)OC1CC2CN(c3nc(OCC4(CN5CCC(CCN6CCN(c7ccc8c(c7)CN([C@H]7CCC(=O)NC7=O)C8=O)CC6)CC5)CC4)nc4c(F)c(-c5cc(OCOC)cc6cccc(C#C[Si](C(C)C)(C(C)C)C(C)C)c56)ncc34)CC1N2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UPVAHGOHXSCHGT-OZFMBRNVSA-N. The full InChI is InChI=1S/C76H105FN10O9Si2/c1-14-97(15-2,16-3)96-64-40-57-44-85(45-63(64)87(57)74(91)95-75(10,11)12)70-61-42-78-68(60-41-58(94-48-92-13)39-54-19-17-18-53(66(54)60)27-37-98(49(4)5,50(6)7)51(8)9)67(77)69(61)80-73(81-70)93-47-76(28-29-76)46-83-31-25-52(26-32-83)24-30-82-33-35-84(36-34-82)56-20-21-59-55(38-56)43-86(72(59)90)62-22-23-65(88)79-71(62)89/h17-21,38-39,41-42,49-52,57,62-64H,14-16,22-26,28-36,40,43-48H2,1-13H3,(H,79,88,89)/t57?,62-,63?,64?/m0/s1.

What are the key properties of tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1377.91 g/mol, XLogP of 12.97, 23 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[1-[[4-[2-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]ethyl]piperidin-1-yl]methyl]cyclopropyl]methoxy]-8-fluoro-7-[3-(methoxymethoxy)-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl]pyrido[4,3-d]pyrimidin-4-yl]-6-triethylsilyloxy-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171657453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).