2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

C20H27N5O2 — CID 98133372

IUPAC2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCCc1ncc(CN2[C@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)cn1
InChIInChI=1S/C20H27N5O2/c1-3-18-21-10-15(11-22-18)12-24-16-5-6-17(24)9-20(27,8-16)13-25-19(26)7-4-14(2)23-25/h4,7,10-11,16-17,27H,3,5-6,8-9,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyASEZGHUHHIRADS-IRXDYDNUSA-N
MW369.47 g/mol
LogP1.46
Rot. Bonds5

About 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 98133372) has the molecular formula C20H27N5O2 and a molecular weight of 369.47 g/mol. Its IUPAC name is 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
PubChem CID98133372
Molecular FormulaC20H27N5O2
Molecular Weight369.47 g/mol
Exact Mass369.22
IUPAC Name2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCCc1ncc(CN2[C@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)cn1
InChIInChI=1S/C20H27N5O2/c1-3-18-21-10-15(11-22-18)12-24-16-5-6-17(24)9-20(27,8-16)13-25-19(26)7-4-14(2)23-25/h4,7,10-11,16-17,27H,3,5-6,8-9,12-13H2,1-2H3/t16-,17-/m0/s1
InChIKeyASEZGHUHHIRADS-IRXDYDNUSA-N
XLogP1.46
TPSA84.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (CID 98133372) is 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is CCc1ncc(CN2[C@H]3CC[C@H]2CC(O)(Cn2nc(C)ccc2=O)C3)cn1.
What is the InChIKey of 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is ASEZGHUHHIRADS-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H27N5O2/c1-3-18-21-10-15(11-22-18)12-24-16-5-6-17(24)9-20(27,8-16)13-25-19(26)7-4-14(2)23-25/h4,7,10-11,16-17,27H,3,5-6,8-9,12-13H2,1-2H3/t16-,17-/m0/s1.
What are the key properties of 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 369.47 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5S)-8-[(2-ethylpyrimidin-5-yl)methyl]-3-hydroxy-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 98133372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).