5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C56H57F2N9O6 — CID 169289841

IUPAC5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C56H57F2N9O6/c1-2-38-43(57)8-4-33-21-37(68)23-41(46(33)38)48-47(58)49-42(26-59-48)50(66-27-34-5-6-35(28-66)60-34)63-54(62-49)73-30-56(13-14-56)29-64-19-15-55(16-20-64)24-36(25-55)65-17-11-31(12-18-65)32-3-7-39-40(22-32)53(72)67(52(39)71)44-9-10-45(69)61-51(44)70/h1,3-4,7-8,21-23,26,31,34-36,44,60,68H,5-6,9-20,24-25,27-30H2,(H,61,69,70)
InChIKeyMVHZZECRZVZSIV-UHFFFAOYSA-N
MW990.12 g/mol
LogP6.44
Rot. Bonds10

About 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 169289841) has the molecular formula C56H57F2N9O6 and a molecular weight of 990.12 g/mol. Its IUPAC name is 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID169289841
Molecular FormulaC56H57F2N9O6
Molecular Weight990.12 g/mol
Exact Mass989.44
IUPAC Name5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12
InChIInChI=1S/C56H57F2N9O6/c1-2-38-43(57)8-4-33-21-37(68)23-41(46(33)38)48-47(58)49-42(26-59-48)50(66-27-34-5-6-35(28-66)60-34)63-54(62-49)73-30-56(13-14-56)29-64-19-15-55(16-20-64)24-36(25-55)65-17-11-31(12-18-65)32-3-7-39-40(22-32)53(72)67(52(39)71)44-9-10-45(69)61-51(44)70/h1,3-4,7-8,21-23,26,31,34-36,44,60,68H,5-6,9-20,24-25,27-30H2,(H,61,69,70)
InChIKeyMVHZZECRZVZSIV-UHFFFAOYSA-N
XLogP6.44
TPSA173.43 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500990.12
LogP ≤ 56.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 169289841) is 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC7(CC6)CC(N6CCC(c8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9=O)CC6)C7)CC5)nc4c3F)c12.
What is the InChIKey of 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is MVHZZECRZVZSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H57F2N9O6/c1-2-38-43(57)8-4-33-21-37(68)23-41(46(33)38)48-47(58)49-42(26-59-48)50(66-27-34-5-6-35(28-66)60-34)63-54(62-49)73-30-56(13-14-56)29-64-19-15-55(16-20-64)24-36(25-55)65-17-11-31(12-18-65)32-3-7-39-40(22-32)53(72)67(52(39)71)44-9-10-45(69)61-51(44)70/h1,3-4,7-8,21-23,26,31,34-36,44,60,68H,5-6,9-20,24-25,27-30H2,(H,61,69,70).
What are the key properties of 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 990.12 g/mol, XLogP of 6.44, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[7-[[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]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 169289841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).