1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

C64H73F2N11O8 — CID 170320576

About 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid

1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 170320576) has the molecular formula C64H73F2N11O8 and a molecular weight of 1162.35 g/mol. Its IUPAC name is 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

• Compound Name: 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• PubChem CID: 170320576
• Molecular Formula: C64H73F2N11O8
• Molecular Weight: 1162.35 g/mol
• Exact Mass: 1161.56
• IUPAC Name: 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C(C)(C)C)(C5)N6C(=O)O)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(C7CCN(Cc8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CC6)nc4c3F)c12
• InChI: InChI=1S/C64H73F2N11O8/c1-6-44-47(65)13-12-41-9-7-10-45(52(41)44)54-53(66)55-46(32-67-54)56(74-34-42-18-25-64(36-74,62(2,3)4)77(42)60(81)82)70-58(69-55)85-37-63-23-8-26-75(63)43(17-24-63)35-84-61(83)73-29-21-40(22-30-73)39-19-27-72(28-20-39)33-38-11-14-48-50(31-38)71(5)59(80)76(48)49-15-16-51(78)68-57(49)79/h1,7,9-14,31-32,39-40,42-43,49H,8,15-30,33-37H2,2-5H3,(H,81,82)(H,68,78,79)/t42?,43-,49?,63-,64?/m0/s1
• InChIKey: YXFBUNKTXCHDCU-QIHVIRACSA-N
• XLogP: 8.62
• TPSA: 200.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1162.35
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The IUPAC name of 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid (CID 170320576) is 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid.

What is the SMILES notation for 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The canonical SMILES for 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C(C)(C)C)(C5)N6C(=O)O)nc(OC[C@@]56CCCN5[C@H](COC(=O)N5CCC(C7CCN(Cc8ccc9c(c8)n(C)c(=O)n9C8CCC(=O)NC8=O)CC7)CC5)CC6)nc4c3F)c12.

What is the InChIKey of 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

The InChIKey is YXFBUNKTXCHDCU-QIHVIRACSA-N. The full InChI is InChI=1S/C64H73F2N11O8/c1-6-44-47(65)13-12-41-9-7-10-45(52(41)44)54-53(66)55-46(32-67-54)56(74-34-42-18-25-64(36-74,62(2,3)4)77(42)60(81)82)70-58(69-55)85-37-63-23-8-26-75(63)43(17-24-63)35-84-61(83)73-29-21-40(22-30-73)39-19-27-72(28-20-39)33-38-11-14-48-50(31-38)71(5)59(80)76(48)49-15-16-51(78)68-57(49)79/h1,7,9-14,31-32,39-40,42-43,49H,8,15-30,33-37H2,2-5H3,(H,81,82)(H,68,78,79)/t42?,43-,49?,63-,64?/m0/s1.

What are the key properties of 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid?

1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 1162.35 g/mol, XLogP of 8.62, 11 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-tert-butyl-3-[2-[[(3S,8S)-3-[[4-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]methyl]piperidin-4-yl]piperidine-1-carbonyl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 170320576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).