2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

C21H29N3O2S — CID 110234866

IUPAC2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCCCc1ccc(CN2C3CCC2CC(O)(Cn2nc(C)ccc2=O)C3)s1
InChIInChI=1S/C21H29N3O2S/c1-3-4-18-8-9-19(27-18)13-23-16-6-7-17(23)12-21(26,11-16)14-24-20(25)10-5-15(2)22-24/h5,8-10,16-17,26H,3-4,6-7,11-14H2,1-2H3
InChIKeyUSZDLUNJFIPOKF-UHFFFAOYSA-N
MW387.55 g/mol
LogP3.12
Rot. Bonds6

About 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 110234866) has the molecular formula C21H29N3O2S and a molecular weight of 387.55 g/mol. Its IUPAC name is 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
PubChem CID110234866
Molecular FormulaC21H29N3O2S
Molecular Weight387.55 g/mol
Exact Mass387.20
IUPAC Name2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCCCc1ccc(CN2C3CCC2CC(O)(Cn2nc(C)ccc2=O)C3)s1
InChIInChI=1S/C21H29N3O2S/c1-3-4-18-8-9-19(27-18)13-23-16-6-7-17(23)12-21(26,11-16)14-24-20(25)10-5-15(2)22-24/h5,8-10,16-17,26H,3-4,6-7,11-14H2,1-2H3
InChIKeyUSZDLUNJFIPOKF-UHFFFAOYSA-N
XLogP3.12
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.55
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (CID 110234866) is 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is CCCc1ccc(CN2C3CCC2CC(O)(Cn2nc(C)ccc2=O)C3)s1.
What is the InChIKey of 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is USZDLUNJFIPOKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2S/c1-3-4-18-8-9-19(27-18)13-23-16-6-7-17(23)12-21(26,11-16)14-24-20(25)10-5-15(2)22-24/h5,8-10,16-17,26H,3-4,6-7,11-14H2,1-2H3.
What are the key properties of 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 387.55 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-8-[(5-propylthiophen-2-yl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 110234866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).