3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

C22H27N3O5 — CID 121186664

IUPAC3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cc(NC(=O)N2C3CCC2CC(Oc2ccncc2)C3)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-27-19-10-14(11-20(28-2)21(19)29-3)24-22(26)25-15-4-5-16(25)13-18(12-15)30-17-6-8-23-9-7-17/h6-11,15-16,18H,4-5,12-13H2,1-3H3,(H,24,26)
InChIKeyWEMLQWOPLIIKKN-UHFFFAOYSA-N
MW413.47 g/mol
LogP3.71
Rot. Bonds6

About 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide

3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (PubChem CID 121186664) has the molecular formula C22H27N3O5 and a molecular weight of 413.47 g/mol. Its IUPAC name is 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.

Molecular Properties

Compound Name3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
PubChem CID121186664
Molecular FormulaC22H27N3O5
Molecular Weight413.47 g/mol
Exact Mass413.20
IUPAC Name3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide
SMILESCOc1cc(NC(=O)N2C3CCC2CC(Oc2ccncc2)C3)cc(OC)c1OC
InChIInChI=1S/C22H27N3O5/c1-27-19-10-14(11-20(28-2)21(19)29-3)24-22(26)25-15-4-5-16(25)13-18(12-15)30-17-6-8-23-9-7-17/h6-11,15-16,18H,4-5,12-13H2,1-3H3,(H,24,26)
InChIKeyWEMLQWOPLIIKKN-UHFFFAOYSA-N
XLogP3.71
TPSA82.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The IUPAC name of 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide (CID 121186664) is 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide.
What is the SMILES notation for 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The canonical SMILES for 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is COc1cc(NC(=O)N2C3CCC2CC(Oc2ccncc2)C3)cc(OC)c1OC.
What is the InChIKey of 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
The InChIKey is WEMLQWOPLIIKKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O5/c1-27-19-10-14(11-20(28-2)21(19)29-3)24-22(26)25-15-4-5-16(25)13-18(12-15)30-17-6-8-23-9-7-17/h6-11,15-16,18H,4-5,12-13H2,1-3H3,(H,24,26).
What are the key properties of 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide?
3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide has a molecular weight of 413.47 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-4-yloxy-N-(3,4,5-trimethoxyphenyl)-8-azabicyclo[3.2.1]octane-8-carboxamide is sourced from PubChem (CID 121186664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).