ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate

C23H24BrClN4O3 — CID 123692632

IUPACethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate
SMILESC=CCn1c(OC2CCN(C(=O)OCC)CC2)nc2nc(-c3ccc(Br)cc3)c(Cl)cc21
InChIInChI=1S/C23H24BrClN4O3/c1-3-11-29-19-14-18(25)20(15-5-7-16(24)8-6-15)26-21(19)27-22(29)32-17-9-12-28(13-10-17)23(30)31-4-2/h3,5-8,14,17H,1,4,9-13H2,2H3
InChIKeyIWCFUALRFYMIIB-UHFFFAOYSA-N
MW519.83 g/mol
LogP5.70
Rot. Bonds6

About ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate

ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate (PubChem CID 123692632) has the molecular formula C23H24BrClN4O3 and a molecular weight of 519.83 g/mol. Its IUPAC name is ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate
PubChem CID123692632
Molecular FormulaC23H24BrClN4O3
Molecular Weight519.83 g/mol
Exact Mass518.07
IUPAC Nameethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate
SMILESC=CCn1c(OC2CCN(C(=O)OCC)CC2)nc2nc(-c3ccc(Br)cc3)c(Cl)cc21
InChIInChI=1S/C23H24BrClN4O3/c1-3-11-29-19-14-18(25)20(15-5-7-16(24)8-6-15)26-21(19)27-22(29)32-17-9-12-28(13-10-17)23(30)31-4-2/h3,5-8,14,17H,1,4,9-13H2,2H3
InChIKeyIWCFUALRFYMIIB-UHFFFAOYSA-N
XLogP5.70
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.83
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate with MolForge

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Related Compounds

ethyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 84608470
[(3R,3aR,6R,6aS)-3-[6-chloro-1-prop-2-enyl-5-(4-pyrrolidin-1-ylphenyl)imidazo[4,5-b]pyridin-2-yl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy-tert-butyl-dimethylsilane
CID 90042093
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
ethyl 4-(4-formylphenoxy)piperidine-1-carboxylate
CID 18980164
ethyl 4-(2,4-dibromoanilino)piperidine-1-carboxylate
CID 43780824
ethyl 4-(4-bromo-2-chlorophenyl)piperazine-1-carboxylate
CID 169336537
ethyl 4-[(6-chloro-2-methylpyrimidin-4-yl)amino]piperidine-1-carboxylate
CID 62482125
ethyl 4-[(4-bromophenyl)sulfonylamino]piperidine-1-carboxylate
CID 26945526
2-[[5-(4-bromophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-cyclohexyl-N-ethylacetamide
CID 112783151
ethyl 4-(4-bromo-2,3-dichloroanilino)piperidine-1-carboxylate
CID 107787982
1-[4-[4-[2-[[(3R,3aR,6R,6aS)-6-[tert-butyl(dimethyl)silyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]-6-chloro-1-(2-trimethylsilylethoxymethyl)imidazo[4,5-b]pyridin-5-yl]phenyl]phenyl]ethanone
CID 162426127
ethyl 4-[[6-(cyclopropylamino)-2-methylpyrimidin-4-yl]amino]piperidine-1-carboxylate
CID 112867497

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate (CID 123692632) is ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate is C=CCn1c(OC2CCN(C(=O)OCC)CC2)nc2nc(-c3ccc(Br)cc3)c(Cl)cc21.
What is the InChIKey of ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate?
The InChIKey is IWCFUALRFYMIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrClN4O3/c1-3-11-29-19-14-18(25)20(15-5-7-16(24)8-6-15)26-21(19)27-22(29)32-17-9-12-28(13-10-17)23(30)31-4-2/h3,5-8,14,17H,1,4,9-13H2,2H3.
What are the key properties of ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate?
ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate has a molecular weight of 519.83 g/mol, XLogP of 5.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(4-bromophenyl)-6-chloro-1-prop-2-enylimidazo[4,5-b]pyridin-2-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 123692632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).