3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

C26H28N6O2 — CID 171138300

IUPAC3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)C=Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C26H28N6O2/c1-34-22-8-4-19(5-9-22)6-10-24-30-23-3-2-14-28-26(23)32(24)21-12-15-31(16-13-21)25(33)11-7-20-17-27-18-29-20/h2-5,7-9,11,14,17-18,21H,6,10,12-13,15-16H2,1H3,(H,27,29)
InChIKeyNHZWKRJUIFTVJW-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.83
Rot. Bonds7

About 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one

3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 171138300) has the molecular formula C26H28N6O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
PubChem CID171138300
Molecular FormulaC26H28N6O2
Molecular Weight456.55 g/mol
Exact Mass456.23
IUPAC Name3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
SMILESCOc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)C=Cc3cnc[nH]3)CC2)cc1
InChIInChI=1S/C26H28N6O2/c1-34-22-8-4-19(5-9-22)6-10-24-30-23-3-2-14-28-26(23)32(24)21-12-15-31(16-13-21)25(33)11-7-20-17-27-18-29-20/h2-5,7-9,11,14,17-18,21H,6,10,12-13,15-16H2,1H3,(H,27,29)
InChIKeyNHZWKRJUIFTVJW-UHFFFAOYSA-N
XLogP3.83
TPSA88.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 42164508
[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-[(2S)-1-methylpiperidin-2-yl]methanone
CID 26278368
[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-(1H-pyrazol-4-yl)methanone
CID 42421954
[(4R)-2,2-dimethyloxan-4-yl]-[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42451966
[5-(methoxymethyl)furan-2-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42167277
[5-(methoxymethyl)furan-2-yl]-[4-[2-[2-(3-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42484331
(E)-3-(4-methoxyphenyl)-1-[4-[2-[(2S)-oxolan-2-yl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 25325846
[4-(2-ethylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
CID 95826190
[(4S)-2,2-dimethyloxan-4-yl]-[4-[2-(2-phenylethyl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42484058
3-[1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl]-2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridine
CID 42431690
[4-[2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 42276581
(3-methoxyphenyl)-[(3R)-3-(2-propylimidazo[4,5-b]pyridin-3-yl)pyrrolidin-1-yl]methanone
CID 95108149

Frequently Asked Questions

What is the IUPAC name of 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one (CID 171138300) is 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is COc1ccc(CCc2nc3cccnc3n2C2CCN(C(=O)C=Cc3cnc[nH]3)CC2)cc1.
What is the InChIKey of 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
The InChIKey is NHZWKRJUIFTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O2/c1-34-22-8-4-19(5-9-22)6-10-24-30-23-3-2-14-28-26(23)32(24)21-12-15-31(16-13-21)25(33)11-7-20-17-27-18-29-20/h2-5,7-9,11,14,17-18,21H,6,10,12-13,15-16H2,1H3,(H,27,29).
What are the key properties of 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one?
3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 456.55 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1H-imidazol-5-yl)-1-[4-[2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 171138300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).