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

C21H21N3O3 — CID 154605160

IUPAC1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cn3cncc23)C1
InChIInChI=1S/C21H21N3O3/c1-2-21(26)23-8-7-15(11-23)13-27-20-9-17(12-24-14-22-10-19(20)24)16-3-5-18(25)6-4-16/h2-6,9-10,12,14-15,25H,1,7-8,11,13H2/t15-/m0/s1
InChIKeyQTGDQYUPEVGCQF-HNNXBMFYSA-N
MW363.42 g/mol
LogP3.12
Rot. Bonds5

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

1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 154605160) has the molecular formula C21H21N3O3 and a molecular weight of 363.42 g/mol. Its IUPAC name is 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID154605160
Molecular FormulaC21H21N3O3
Molecular Weight363.42 g/mol
Exact Mass363.16
IUPAC Name1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cn3cncc23)C1
InChIInChI=1S/C21H21N3O3/c1-2-21(26)23-8-7-15(11-23)13-27-20-9-17(12-24-14-22-10-19(20)24)16-3-5-18(25)6-4-16/h2-6,9-10,12,14-15,25H,1,7-8,11,13H2/t15-/m0/s1
InChIKeyQTGDQYUPEVGCQF-HNNXBMFYSA-N
XLogP3.12
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.42
LogP ≤ 53.12
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)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one (CID 154605160) is 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@H](COc2cc(-c3ccc(O)cc3)cn3cncc23)C1.
What is the InChIKey of 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is QTGDQYUPEVGCQF-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H21N3O3/c1-2-21(26)23-8-7-15(11-23)13-27-20-9-17(12-24-14-22-10-19(20)24)16-3-5-18(25)6-4-16/h2-6,9-10,12,14-15,25H,1,7-8,11,13H2/t15-/m0/s1.
What are the key properties of 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 363.42 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-[[6-(4-hydroxyphenyl)imidazo[1,5-a]pyridin-8-yl]oxymethyl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 154605160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).