1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

C23H23N3O3 — CID 154605125

IUPAC1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(-c3ccc(O)cc3)cn3cncc13)C2
InChIInChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20?
InChIKeyBMYCPAZOZCFJAW-UFRUDQCGSA-N
MW389.46 g/mol
LogP3.79
Rot. Bonds4

About 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one

1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (PubChem CID 154605125) has the molecular formula C23H23N3O3 and a molecular weight of 389.46 g/mol. Its IUPAC name is 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
PubChem CID154605125
Molecular FormulaC23H23N3O3
Molecular Weight389.46 g/mol
Exact Mass389.17
IUPAC Name1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(-c3ccc(O)cc3)cn3cncc13)C2
InChIInChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20?
InChIKeyBMYCPAZOZCFJAW-UFRUDQCGSA-N
XLogP3.79
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The IUPAC name of 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one (CID 154605125) is 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H]2CC[C@H]1CC(Oc1cc(-c3ccc(O)cc3)cn3cncc13)C2.
What is the InChIKey of 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
The InChIKey is BMYCPAZOZCFJAW-UFRUDQCGSA-N. The full InChI is InChI=1S/C23H23N3O3/c1-2-23(28)26-17-5-6-18(26)11-20(10-17)29-22-9-16(13-25-14-24-12-21(22)25)15-3-7-19(27)8-4-15/h2-4,7-9,12-14,17-18,20,27H,1,5-6,10-11H2/t17-,18+,20?.
What are the key properties of 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one?
1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one has a molecular weight of 389.46 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,5R)-3-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-8-azabicyclo[3.2.1]octan-8-yl]prop-2-en-1-one is sourced from PubChem (CID 154605125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).