1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one

C24H30N2O5 — CID 121186445

IUPAC1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2CC(Oc2ccncc2)C3)c(OC)c1OC
InChIInChI=1S/C24H30N2O5/c1-28-21-8-4-16(23(29-2)24(21)30-3)5-9-22(27)26-17-6-7-18(26)15-20(14-17)31-19-10-12-25-13-11-19/h4,8,10-13,17-18,20H,5-7,9,14-15H2,1-3H3
InChIKeyAPUKIBPFUJSUQV-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.64
Rot. Bonds8

About 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one

1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one (PubChem CID 121186445) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
PubChem CID121186445
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Name1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2C3CCC2CC(Oc2ccncc2)C3)c(OC)c1OC
InChIInChI=1S/C24H30N2O5/c1-28-21-8-4-16(23(29-2)24(21)30-3)5-9-22(27)26-17-6-7-18(26)15-20(14-17)31-19-10-12-25-13-11-19/h4,8,10-13,17-18,20H,5-7,9,14-15H2,1-3H3
InChIKeyAPUKIBPFUJSUQV-UHFFFAOYSA-N
XLogP3.64
TPSA70.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-bromophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 119103755
3-(2-ethoxyphenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121186439
3-(2-fluorophenyl)-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121186440
3-phenyl-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121186336
3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
CID 121186664
3-(4-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)propan-1-one
CID 121185911
1-phenyl-5-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)pentane-1,5-dione
CID 121186423
2-(2-methoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 119103733
2-(3,4-dimethoxyphenyl)-1-(3-pyridin-3-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121185936
1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-2-thiophen-2-ylethanone
CID 121186331
2-phenoxy-1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)ethanone
CID 121186339
methyl 4-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octane-8-carbonyl)benzoate
CID 121186374

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one (CID 121186445) is 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2C3CCC2CC(Oc2ccncc2)C3)c(OC)c1OC.
What is the InChIKey of 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one?
The InChIKey is APUKIBPFUJSUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-28-21-8-4-16(23(29-2)24(21)30-3)5-9-22(27)26-17-6-7-18(26)15-20(14-17)31-19-10-12-25-13-11-19/h4,8,10-13,17-18,20H,5-7,9,14-15H2,1-3H3.
What are the key properties of 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one?
1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one has a molecular weight of 426.51 g/mol, XLogP of 3.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-4-yloxy-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3,4-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 121186445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).