(1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol

C28H25ClFN6O+ — CID 156645545

IUPAC(1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol
SMILESOC1C2CN(c3nc(N4CCC4)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@H]3CC4C1[N@+]243
InChIInChI=1S/C28H25ClFN6O/c29-18-7-2-5-14-4-1-6-16(21(14)18)23-22(30)24-17(11-31-23)27(33-28(32-24)34-8-3-9-34)35-12-15-10-19-25-26(37)20(13-35)36(15,19)25/h1-2,4-7,11,15,19-20,25-26,37H,3,8-10,12-13H2/q+1/t15-,19?,20?,25?,26?,36+/m1/s1
InChIKeyYBGAPUZIDKNCCE-WEUXLBOHSA-N
MW516.00 g/mol
LogP3.75
Rot. Bonds3

About (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol

(1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol (PubChem CID 156645545) has the molecular formula C28H25ClFN6O+ and a molecular weight of 516.00 g/mol. Its IUPAC name is (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol.

Molecular Properties

Compound Name(1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol
PubChem CID156645545
Molecular FormulaC28H25ClFN6O+
Molecular Weight516.00 g/mol
Exact Mass515.18
IUPAC Name(1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol
SMILESOC1C2CN(c3nc(N4CCC4)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@H]3CC4C1[N@+]243
InChIInChI=1S/C28H25ClFN6O/c29-18-7-2-5-14-4-1-6-16(21(14)18)23-22(30)24-17(11-31-23)27(33-28(32-24)34-8-3-9-34)35-12-15-10-19-25-26(37)20(13-35)36(15,19)25/h1-2,4-7,11,15,19-20,25-26,37H,3,8-10,12-13H2/q+1/t15-,19?,20?,25?,26?,36+/m1/s1
InChIKeyYBGAPUZIDKNCCE-WEUXLBOHSA-N
XLogP3.75
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.00
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol with MolForge

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Related Compounds

(1R,5R,6R)-3-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-6-ol
CID 164521341
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-(3,3-dimethylazetidin-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
CID 167563476
4-(3-azabicyclo[3.2.1]octan-3-yl)-2-[[(2S)-1-benzylpyrrolidin-2-yl]methoxy]-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidine
CID 167599098
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[(4-oxido-1,2,3,5,6,7-hexahydropyrrolizin-4-ium-8-yl)methoxy]pyrido[4,3-d]pyrimidine
CID 167680565
4-[2-(azetidin-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;methanol
CID 156645490
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167551568
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 167625701
tert-butyl (2R)-4-[2-(azetidin-1-yl)-7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629947
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583654
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167703854
2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
CID 176937805
5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde
CID 167628215

Frequently Asked Questions

What is the IUPAC name of (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol?
The IUPAC name of (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol (CID 156645545) is (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol.
What is the SMILES notation for (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol?
The canonical SMILES for (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol is OC1C2CN(c3nc(N4CCC4)nc4c(F)c(-c5cccc6cccc(Cl)c56)ncc34)C[C@H]3CC4C1[N@+]243.
What is the InChIKey of (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol?
The InChIKey is YBGAPUZIDKNCCE-WEUXLBOHSA-N. The full InChI is InChI=1S/C28H25ClFN6O/c29-18-7-2-5-14-4-1-6-16(21(14)18)23-22(30)24-17(11-31-23)27(33-28(32-24)34-8-3-9-34)35-12-15-10-19-25-26(37)20(13-35)36(15,19)25/h1-2,4-7,11,15,19-20,25-26,37H,3,8-10,12-13H2/q+1/t15-,19?,20?,25?,26?,36+/m1/s1.
What are the key properties of (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol?
(1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol has a molecular weight of 516.00 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,8R)-6-[2-(azetidin-1-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-4-yl]-6-aza-1-azoniatetracyclo[6.2.0.01,4.02,10]decan-3-ol is sourced from PubChem (CID 156645545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).