6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline

C30H29FN6O2 — CID 138700921

IUPAC6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline
SMILESCOc1nc(C)c2nc(-c3ccc4ncccc4c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C30H29FN6O2/c1-18-27-29(35-30(33-18)38-2)37(28(34-27)21-6-8-25-20(14-21)4-3-11-32-25)16-22-5-7-23(15-24(22)31)39-26-17-36-12-9-19(26)10-13-36/h3-8,11,14-15,19,26H,9-10,12-13,16-17H2,1-2H3/t26-/m1/s1
InChIKeyXIJPPIAVHVSACH-AREMUKBSSA-N
MW524.60 g/mol
LogP5.02
Rot. Bonds6

About 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline

6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline (PubChem CID 138700921) has the molecular formula C30H29FN6O2 and a molecular weight of 524.60 g/mol. Its IUPAC name is 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline.

Molecular Properties

Compound Name6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline
PubChem CID138700921
Molecular FormulaC30H29FN6O2
Molecular Weight524.60 g/mol
Exact Mass524.23
IUPAC Name6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline
SMILESCOc1nc(C)c2nc(-c3ccc4ncccc4c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1
InChIInChI=1S/C30H29FN6O2/c1-18-27-29(35-30(33-18)38-2)37(28(34-27)21-6-8-25-20(14-21)4-3-11-32-25)16-22-5-7-23(15-24(22)31)39-26-17-36-12-9-19(26)10-13-36/h3-8,11,14-15,19,26H,9-10,12-13,16-17H2,1-2H3/t26-/m1/s1
InChIKeyXIJPPIAVHVSACH-AREMUKBSSA-N
XLogP5.02
TPSA78.19 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.60
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline?
The IUPAC name of 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline (CID 138700921) is 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline.
What is the SMILES notation for 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline?
The canonical SMILES for 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline is COc1nc(C)c2nc(-c3ccc4ncccc4c3)n(Cc3ccc(O[C@@H]4CN5CCC4CC5)cc3F)c2n1.
What is the InChIKey of 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline?
The InChIKey is XIJPPIAVHVSACH-AREMUKBSSA-N. The full InChI is InChI=1S/C30H29FN6O2/c1-18-27-29(35-30(33-18)38-2)37(28(34-27)21-6-8-25-20(14-21)4-3-11-32-25)16-22-5-7-23(15-24(22)31)39-26-17-36-12-9-19(26)10-13-36/h3-8,11,14-15,19,26H,9-10,12-13,16-17H2,1-2H3/t26-/m1/s1.
What are the key properties of 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline?
6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline has a molecular weight of 524.60 g/mol, XLogP of 5.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[9-[[4-[[(3S)-1-azabicyclo[2.2.2]octan-3-yl]oxy]-2-fluorophenyl]methyl]-2-methoxy-6-methylpurin-8-yl]quinoline is sourced from PubChem (CID 138700921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).