3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

C53H56F2N10O4 — CID 169228776

IUPAC3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C53H56F2N10O4/c1-3-37-42(54)10-5-32-22-36(66)24-40(45(32)37)48-46(55)49-41(25-56-48)50(65-26-33-6-7-34(27-65)57-33)60-52(59-49)69-29-53(16-17-53)28-63-18-14-35(15-19-63)64-20-12-30(13-21-64)31-4-8-38-43(23-31)62(2)61-47(38)39-9-11-44(67)58-51(39)68/h1,4-5,8,10,22-25,30,33-35,39,57,66H,6-7,9,11-21,26-29H2,2H3,(H,58,67,68)
InChIKeyBKSWDHKEKAVHDF-UHFFFAOYSA-N
MW935.09 g/mol
LogP6.66
Rot. Bonds10

About 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione

3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (PubChem CID 169228776) has the molecular formula C53H56F2N10O4 and a molecular weight of 935.09 g/mol. Its IUPAC name is 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
PubChem CID169228776
Molecular FormulaC53H56F2N10O4
Molecular Weight935.09 g/mol
Exact Mass934.45
IUPAC Name3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12
InChIInChI=1S/C53H56F2N10O4/c1-3-37-42(54)10-5-32-22-36(66)24-40(45(32)37)48-46(55)49-41(25-56-48)50(65-26-33-6-7-34(27-65)57-33)60-52(59-49)69-29-53(16-17-53)28-63-18-14-35(15-19-63)64-20-12-30(13-21-64)31-4-8-38-43(23-31)62(2)61-47(38)39-9-11-44(67)58-51(39)68/h1,4-5,8,10,22-25,30,33-35,39,57,66H,6-7,9,11-21,26-29H2,2H3,(H,58,67,68)
InChIKeyBKSWDHKEKAVHDF-UHFFFAOYSA-N
XLogP6.66
TPSA153.87 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500935.09
LogP ≤ 56.66
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 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The IUPAC name of 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione (CID 169228776) is 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[6-[1-[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]piperidin-4-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(N7CCC(c8ccc9c(C%10CCC(=O)NC%10=O)nn(C)c9c8)CC7)CC6)CC5)nc4c3F)c12.
What is the InChIKey of 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
The InChIKey is BKSWDHKEKAVHDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H56F2N10O4/c1-3-37-42(54)10-5-32-22-36(66)24-40(45(32)37)48-46(55)49-41(25-56-48)50(65-26-33-6-7-34(27-65)57-33)60-52(59-49)69-29-53(16-17-53)28-63-18-14-35(15-19-63)64-20-12-30(13-21-64)31-4-8-38-43(23-31)62(2)61-47(38)39-9-11-44(67)58-51(39)68/h1,4-5,8,10,22-25,30,33-35,39,57,66H,6-7,9,11-21,26-29H2,2H3,(H,58,67,68).
What are the key properties of 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione?
3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione has a molecular weight of 935.09 g/mol, XLogP of 6.66, 10 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[1-[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]piperidin-4-yl]piperidin-4-yl]-1-methylindazol-3-yl]piperidine-2,6-dione is sourced from PubChem (CID 169228776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).