2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

C23H31N3O5 — CID 110234838

IUPAC2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCOc1cc(OC)c(OC)cc1CN1C2CCC1CC(O)(Cn1nc(C)ccc1=O)C2
InChIInChI=1S/C23H31N3O5/c1-15-5-8-22(27)26(24-15)14-23(28)11-17-6-7-18(12-23)25(17)13-16-9-20(30-3)21(31-4)10-19(16)29-2/h5,8-10,17-18,28H,6-7,11-14H2,1-4H3
InChIKeyTWALGRONQDQRQW-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.14
Rot. Bonds7

About 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one

2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (PubChem CID 110234838) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
PubChem CID110234838
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one
SMILESCOc1cc(OC)c(OC)cc1CN1C2CCC1CC(O)(Cn1nc(C)ccc1=O)C2
InChIInChI=1S/C23H31N3O5/c1-15-5-8-22(27)26(24-15)14-23(28)11-17-6-7-18(12-23)25(17)13-16-9-20(30-3)21(31-4)10-19(16)29-2/h5,8-10,17-18,28H,6-7,11-14H2,1-4H3
InChIKeyTWALGRONQDQRQW-UHFFFAOYSA-N
XLogP2.14
TPSA86.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one (CID 110234838) is 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is COc1cc(OC)c(OC)cc1CN1C2CCC1CC(O)(Cn1nc(C)ccc1=O)C2.
What is the InChIKey of 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
The InChIKey is TWALGRONQDQRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-15-5-8-22(27)26(24-15)14-23(28)11-17-6-7-18(12-23)25(17)13-16-9-20(30-3)21(31-4)10-19(16)29-2/h5,8-10,17-18,28H,6-7,11-14H2,1-4H3.
What are the key properties of 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one?
2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one has a molecular weight of 429.52 g/mol, XLogP of 2.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-hydroxy-8-[(2,4,5-trimethoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 110234838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).