3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

C22H31N3O2 — CID 46955311

IUPAC3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2OC)C3)c1C
InChIInChI=1S/C22H31N3O2/c1-4-11-25-16(2)17(14-23-25)15-24-18-9-10-19(24)13-22(26,12-18)20-7-5-6-8-21(20)27-3/h5-8,14,18-19,26H,4,9-13,15H2,1-3H3
InChIKeyHSCNONCKOXJPDS-UHFFFAOYSA-N
MW369.51 g/mol
LogP3.62
Rot. Bonds6

About 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol

3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (PubChem CID 46955311) has the molecular formula C22H31N3O2 and a molecular weight of 369.51 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
PubChem CID46955311
Molecular FormulaC22H31N3O2
Molecular Weight369.51 g/mol
Exact Mass369.24
IUPAC Name3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol
SMILESCCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2OC)C3)c1C
InChIInChI=1S/C22H31N3O2/c1-4-11-25-16(2)17(14-23-25)15-24-18-9-10-19(24)13-22(26,12-18)20-7-5-6-8-21(20)27-3/h5-8,14,18-19,26H,4,9-13,15H2,1-3H3
InChIKeyHSCNONCKOXJPDS-UHFFFAOYSA-N
XLogP3.62
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.51
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The IUPAC name of 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol (CID 46955311) is 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol.
What is the SMILES notation for 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The canonical SMILES for 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is CCCn1ncc(CN2C3CCC2CC(O)(c2ccccc2OC)C3)c1C.
What is the InChIKey of 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
The InChIKey is HSCNONCKOXJPDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2/c1-4-11-25-16(2)17(14-23-25)15-24-18-9-10-19(24)13-22(26,12-18)20-7-5-6-8-21(20)27-3/h5-8,14,18-19,26H,4,9-13,15H2,1-3H3.
What are the key properties of 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol?
3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol has a molecular weight of 369.51 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-8-[(5-methyl-1-propylpyrazol-4-yl)methyl]-8-azabicyclo[3.2.1]octan-3-ol is sourced from PubChem (CID 46955311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).