[2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol

C77H77FN14O2 — CID 88546446

IUPAC[2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol
SMILESOC(c1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(C3CN(c4ccc5ccccc5n4)C3)nc2c1C(O)C1CCN(c2cc(F)cnc2C2CN(c3ccc4ccccc4n3)C2)CC1)C1CCN(c2ccnnc2C2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C77H77FN14O2/c78-59-41-66(71(79-42-59)56-43-90(44-56)67-23-18-51-12-4-7-15-61(51)81-67)88-38-31-55(32-39-88)76(94)70-60(75(93)54-29-36-87(37-30-54)65-26-33-80-86-72(65)57-45-91(46-57)68-24-19-52-13-5-8-16-62(52)82-68)21-22-64-74(70)85-73(58-47-92(48-58)69-25-20-53-14-6-9-17-63(53)83-69)77(84-64)89-34-27-50(28-35-89)40-49-10-2-1-3-11-49/h1-26,33,41-42,50,54-58,75-76,93-94H,27-32,34-40,43-48H2
InChIKeyPKZSEQPHBSMFFA-UHFFFAOYSA-N
MW1249.56 g/mol
LogP12.77
Rot. Bonds15

About [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol

[2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol (PubChem CID 88546446) has the molecular formula C77H77FN14O2 and a molecular weight of 1249.56 g/mol. Its IUPAC name is [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol.

Molecular Properties

Compound Name[2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol
PubChem CID88546446
Molecular FormulaC77H77FN14O2
Molecular Weight1249.56 g/mol
Exact Mass1248.63
IUPAC Name[2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol
SMILESOC(c1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(C3CN(c4ccc5ccccc5n4)C3)nc2c1C(O)C1CCN(c2cc(F)cnc2C2CN(c3ccc4ccccc4n3)C2)CC1)C1CCN(c2ccnnc2C2CN(c3ccc4ccccc4n3)C2)CC1
InChIInChI=1S/C77H77FN14O2/c78-59-41-66(71(79-42-59)56-43-90(44-56)67-23-18-51-12-4-7-15-61(51)81-67)88-38-31-55(32-39-88)76(94)70-60(75(93)54-29-36-87(37-30-54)65-26-33-80-86-72(65)57-45-91(46-57)68-24-19-52-13-5-8-16-62(52)82-68)21-22-64-74(70)85-73(58-47-92(48-58)69-25-20-53-14-6-9-17-63(53)83-69)77(84-64)89-34-27-50(28-35-89)40-49-10-2-1-3-11-49/h1-26,33,41-42,50,54-58,75-76,93-94H,27-32,34-40,43-48H2
InChIKeyPKZSEQPHBSMFFA-UHFFFAOYSA-N
XLogP12.77
TPSA163.02 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.56
LogP ≤ 512.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol?
The IUPAC name of [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol (CID 88546446) is [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol.
What is the SMILES notation for [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol?
The canonical SMILES for [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol is OC(c1ccc2nc(N3CCC(Cc4ccccc4)CC3)c(C3CN(c4ccc5ccccc5n4)C3)nc2c1C(O)C1CCN(c2cc(F)cnc2C2CN(c3ccc4ccccc4n3)C2)CC1)C1CCN(c2ccnnc2C2CN(c3ccc4ccccc4n3)C2)CC1.
What is the InChIKey of [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol?
The InChIKey is PKZSEQPHBSMFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H77FN14O2/c78-59-41-66(71(79-42-59)56-43-90(44-56)67-23-18-51-12-4-7-15-61(51)81-67)88-38-31-55(32-39-88)76(94)70-60(75(93)54-29-36-87(37-30-54)65-26-33-80-86-72(65)57-45-91(46-57)68-24-19-52-13-5-8-16-62(52)82-68)21-22-64-74(70)85-73(58-47-92(48-58)69-25-20-53-14-6-9-17-63(53)83-69)77(84-64)89-34-27-50(28-35-89)40-49-10-2-1-3-11-49/h1-26,33,41-42,50,54-58,75-76,93-94H,27-32,34-40,43-48H2.
What are the key properties of [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol?
[2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol has a molecular weight of 1249.56 g/mol, XLogP of 12.77, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-benzylpiperidin-1-yl)-5-[[1-[5-fluoro-2-(1-quinolin-2-ylazetidin-3-yl)-3-pyridinyl]piperidin-4-yl]-hydroxymethyl]-3-(1-quinolin-2-ylazetidin-3-yl)quinoxalin-6-yl]-[1-[3-(1-quinolin-2-ylazetidin-3-yl)pyridazin-4-yl]piperidin-4-yl]methanol is sourced from PubChem (CID 88546446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).