(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

C25H28N4O3 — CID 25325846

IUPAC(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
SMILESCOc1ccc(/C=C/C(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cccnc43)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-31-20-9-6-18(7-10-20)8-11-23(30)28-15-12-19(13-16-28)29-24-21(4-2-14-26-24)27-25(29)22-5-3-17-32-22/h2,4,6-11,14,19,22H,3,5,12-13,15-17H2,1H3/b11-8+/t22-/m0/s1
InChIKeyIVEWWWPKQOPSDJ-NJTIBFSMSA-N
MW432.52 g/mol
LogP4.17
Rot. Bonds5

About (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

(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 (PubChem CID 25325846) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID25325846
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name(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
SMILESCOc1ccc(/C=C/C(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cccnc43)CC2)cc1
InChIInChI=1S/C25H28N4O3/c1-31-20-9-6-18(7-10-20)8-11-23(30)28-15-12-19(13-16-28)29-24-21(4-2-14-26-24)27-25(29)22-5-3-17-32-22/h2,4,6-11,14,19,22H,3,5,12-13,15-17H2,1H3/b11-8+/t22-/m0/s1
InChIKeyIVEWWWPKQOPSDJ-NJTIBFSMSA-N
XLogP4.17
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[4-[2-[(2R)-oxolan-2-yl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]prop-2-en-1-one
CID 42471194
1-[4-[2-[(2S)-oxolan-2-yl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-2,2-diphenylethanone
CID 26352178
[4-[2-[(2S)-oxolan-2-yl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 42472309
3-(4-methoxyphenyl)-2-(oxan-2-yl)imidazo[4,5-b]pyridine
CID 117163085
1-[4-(2-cyclobutylimidazo[4,5-b]pyridin-3-yl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 42480259
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
(E)-3-(4-methoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 881729
(E)-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 773630
(E)-1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 60958280
3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)imidazo[4,5-b]pyridine
CID 45217578
3-[(2-methoxyphenyl)methyl]-2-(oxolan-2-yl)imidazo[4,5-b]pyridine
CID 117162517
(E)-1-[4-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 6142829

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(/C=C/C(=O)N2CCC(n3c([C@@H]4CCCO4)nc4cccnc43)CC2)cc1.
What is the InChIKey of (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?
The InChIKey is IVEWWWPKQOPSDJ-NJTIBFSMSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-31-20-9-6-18(7-10-20)8-11-23(30)28-15-12-19(13-16-28)29-24-21(4-2-14-26-24)27-25(29)22-5-3-17-32-22/h2,4,6-11,14,19,22H,3,5,12-13,15-17H2,1H3/b11-8+/t22-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.52 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 25325846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).