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

C22H23N3O3 — CID 154605108

IUPAC1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)[C@@H](C)C1
InChIInChI=1S/C22H23N3O3/c1-3-22(27)24-9-8-20(15(2)12-24)28-21-10-17(13-25-14-23-11-19(21)25)16-4-6-18(26)7-5-16/h3-7,10-11,13-15,20,26H,1,8-9,12H2,2H3/t15-,20+/m0/s1
InChIKeyNLELAZOVYOFQNL-MGPUTAFESA-N
MW377.44 g/mol
LogP3.51
Rot. Bonds4

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

1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one (PubChem CID 154605108) has the molecular formula C22H23N3O3 and a molecular weight of 377.44 g/mol. Its IUPAC name is 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one
PubChem CID154605108
Molecular FormulaC22H23N3O3
Molecular Weight377.44 g/mol
Exact Mass377.17
IUPAC Name1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)[C@@H](C)C1
InChIInChI=1S/C22H23N3O3/c1-3-22(27)24-9-8-20(15(2)12-24)28-21-10-17(13-25-14-23-11-19(21)25)16-4-6-18(26)7-5-16/h3-7,10-11,13-15,20,26H,1,8-9,12H2,2H3/t15-,20+/m0/s1
InChIKeyNLELAZOVYOFQNL-MGPUTAFESA-N
XLogP3.51
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.51
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-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one (CID 154605108) is 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](Oc2cc(-c3ccc(O)cc3)cn3cncc23)[C@@H](C)C1.
What is the InChIKey of 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one?
The InChIKey is NLELAZOVYOFQNL-MGPUTAFESA-N. The full InChI is InChI=1S/C22H23N3O3/c1-3-22(27)24-9-8-20(15(2)12-24)28-21-10-17(13-25-14-23-11-19(21)25)16-4-6-18(26)7-5-16/h3-7,10-11,13-15,20,26H,1,8-9,12H2,2H3/t15-,20+/m0/s1.
What are the key properties of 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one?
1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one has a molecular weight of 377.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxy-3-methylpiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154605108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).