(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

C24H25ClN4O2 — CID 42471194

IUPAC(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
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1
InChIInChI=1S/C24H25ClN4O2/c25-19-6-2-1-5-17(19)9-10-22(30)28-14-11-18(12-15-28)29-23-20(7-3-13-26-23)27-24(29)21-8-4-16-31-21/h1-3,5-7,9-10,13,18,21H,4,8,11-12,14-16H2/b10-9+/t21-/m1/s1
InChIKeyUBNNWHLVOPXJIX-LCCNJJIFSA-N
MW436.94 g/mol
LogP4.81
Rot. Bonds4

About (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

(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 (PubChem CID 42471194) has the molecular formula C24H25ClN4O2 and a molecular weight of 436.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID42471194
Molecular FormulaC24H25ClN4O2
Molecular Weight436.94 g/mol
Exact Mass436.17
IUPAC Name(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
SMILESO=C(/C=C/c1ccccc1Cl)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1
InChIInChI=1S/C24H25ClN4O2/c25-19-6-2-1-5-17(19)9-10-22(30)28-14-11-18(12-15-28)29-23-20(7-3-13-26-23)27-24(29)21-8-4-16-31-21/h1-3,5-7,9-10,13,18,21H,4,8,11-12,14-16H2/b10-9+/t21-/m1/s1
InChIKeyUBNNWHLVOPXJIX-LCCNJJIFSA-N
XLogP4.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.94
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
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-[1-(cyclohexylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)imidazo[4,5-b]pyridine
CID 45237210
[5-(4-methoxyphenyl)furan-2-yl]-[4-[2-[(2S)-oxolan-2-yl]imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl]methanone
CID 42429133
3-[1-[(E)-3-(2-chlorophenyl)prop-2-enoyl]piperidin-4-yl]-1H-pyrido[2,3-d]pyrimidine-2,4-dione
CID 119104594
3-[1-(1-benzothiophen-2-ylmethyl)piperidin-4-yl]-2-(oxolan-2-yl)imidazo[4,5-b]pyridine
CID 45217578
2-(oxolan-2-yl)-3-[1-[3-(trifluoromethyl)phenyl]sulfonylpiperidin-4-yl]imidazo[4,5-b]pyridine
CID 45167058
(E)-1-[4-(1,3-benzothiazol-2-yl)piperidin-1-yl]-3-(2-chlorophenyl)prop-2-en-1-one
CID 9218753
2-(oxan-2-yl)-3-(thiolan-3-yl)imidazo[4,5-b]pyridine
CID 117162755
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-3-(2-chlorophenyl)-1-[4-(3-methylquinoxalin-2-yl)piperazin-1-yl]prop-2-en-1-one
CID 108763829

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(/C=C/c1ccccc1Cl)N1CCC(n2c([C@H]3CCCO3)nc3cccnc32)CC1.
What is the InChIKey of (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?
The InChIKey is UBNNWHLVOPXJIX-LCCNJJIFSA-N. The full InChI is InChI=1S/C24H25ClN4O2/c25-19-6-2-1-5-17(19)9-10-22(30)28-14-11-18(12-15-28)29-23-20(7-3-13-26-23)27-24(29)21-8-4-16-31-21/h1-3,5-7,9-10,13,18,21H,4,8,11-12,14-16H2/b10-9+/t21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 436.94 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 42471194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).