tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

C60H69F2N9O8 — CID 171657003

About tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171657003) has the molecular formula C60H69F2N9O8 and a molecular weight of 1082.26 g/mol. Its IUPAC name is tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171657003
• Molecular Formula: C60H69F2N9O8
• Molecular Weight: 1082.26 g/mol
• Exact Mass: 1081.52
• IUPAC Name: tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
• SMILES: C#Cc1cccc2cc(OCOC)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CCCN5CCCCCN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)nc4c3F)c12
• InChI: InChI=1S/C60H69F2N9O8/c1-6-37-12-10-13-38-29-44(78-36-76-5)30-46(51(37)38)52-48(61)31-47-54(53(52)62)64-58(65-55(47)69-33-41-15-16-42(34-69)71(41)59(75)79-60(2,3)4)77-35-43-14-11-23-67(43)22-9-7-8-21-66-24-26-68(27-25-66)40-17-18-45-39(28-40)32-70(57(45)74)49-19-20-50(72)63-56(49)73/h1,10,12-13,17-18,28-31,41-43,49H,7-9,11,14-16,19-27,32-36H2,2-5H3,(H,63,72,73)/t41?,42?,43-,49-/m0/s1
• InChIKey: UMUCDOHNMFDWIF-ZCQBCNRRSA-N
• XLogP: 7.88
• TPSA: 162.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1082.26
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate (CID 171657003) is tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is C#Cc1cccc2cc(OCOC)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6C(=O)OC(C)(C)C)nc(OC[C@@H]5CCCN5CCCCCN5CCN(c6ccc7c(c6)CN([C@H]6CCC(=O)NC6=O)C7=O)CC5)nc4c3F)c12.

What is the InChIKey of tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is UMUCDOHNMFDWIF-ZCQBCNRRSA-N. The full InChI is InChI=1S/C60H69F2N9O8/c1-6-37-12-10-13-38-29-44(78-36-76-5)30-46(51(37)38)52-48(61)31-47-54(53(52)62)64-58(65-55(47)69-33-41-15-16-42(34-69)71(41)59(75)79-60(2,3)4)77-35-43-14-11-23-67(43)22-9-7-8-21-66-24-26-68(27-25-66)40-17-18-45-39(28-40)32-70(57(45)74)49-19-20-50(72)63-56(49)73/h1,10,12-13,17-18,28-31,41-43,49H,7-9,11,14-16,19-27,32-36H2,2-5H3,(H,63,72,73)/t41?,42?,43-,49-/m0/s1.

What are the key properties of tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 1082.26 g/mol, XLogP of 7.88, 16 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[[(2S)-1-[5-[4-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]piperazin-1-yl]pentyl]pyrrolidin-2-yl]methoxy]-7-[8-ethynyl-3-(methoxymethoxy)naphthalen-1-yl]-6,8-difluoroquinazolin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171657003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).