3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C62H69F2N11O5 — CID 169229154

About 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169229154) has the molecular formula C62H69F2N11O5 and a molecular weight of 1086.30 g/mol. Its IUPAC name is 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• PubChem CID: 169229154
• Molecular Formula: C62H69F2N11O5
• Molecular Weight: 1086.30 g/mol
• Exact Mass: 1085.55
• IUPAC Name: 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(C(=O)N7CCC8(CC7)CC(N7CCC(c9ccc%10c(C%11CCC(=O)NC%11=O)nn(C)c%10c9)CC7)C8)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C62H69F2N11O5/c1-3-44-49(63)10-5-39-26-43(76)28-47(52(39)44)55-53(64)56-48(31-65-55)57(75-32-40-6-7-41(33-75)66-40)69-60(68-56)80-35-62(16-17-62)34-72-20-12-37(13-21-72)59(79)74-24-18-61(19-25-74)29-42(30-61)73-22-14-36(15-23-73)38-4-8-45-50(27-38)71(2)70-54(45)46-9-11-51(77)67-58(46)78/h1,4-5,8,10,26-28,31,36-37,40-42,46,66,76H,6-7,9,11-25,29-30,32-35H2,2H3,(H,67,77,78)
• InChIKey: LPZPXAMWAFMZJR-UHFFFAOYSA-N
• XLogP: 7.68
• TPSA: 174.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1086.30
LogP ≤ 5	7.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The IUPAC name of 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169229154) is 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(C(=O)N7CCC8(CC7)CC(N7CCC(c9ccc%10c(C%11CCC(=O)NC%11=O)nn(C)c%10c9)CC7)C8)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

The InChIKey is LPZPXAMWAFMZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69F2N11O5/c1-3-44-49(63)10-5-39-26-43(76)28-47(52(39)44)55-53(64)56-48(31-65-55)57(75-32-40-6-7-41(33-75)66-40)69-60(68-56)80-35-62(16-17-62)34-72-20-12-37(13-21-72)59(79)74-24-18-61(19-25-74)29-42(30-61)73-22-14-36(15-23-73)38-4-8-45-50(27-38)71(2)70-54(45)46-9-11-51(77)67-58(46)78/h1,4-5,8,10,26-28,31,36-37,40-42,46,66,76H,6-7,9,11-25,29-30,32-35H2,2H3,(H,67,77,78).

What are the key properties of 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?

3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 1086.30 g/mol, XLogP of 7.68, 11 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[1-[7-[1-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperidine-4-carbonyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169229154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).