ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate

C28H30ClN3O4 — CID 137403370

IUPACethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(-c3nc4nc(OC5CCC(C=O)CC5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C28H30ClN3O4/c1-2-35-27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25-23(29)15-24-26(31-25)32-28(30-24)36-22-13-3-17(16-33)4-14-22/h5-7,9-10,15-17,21-22H,2-4,8,11-14H2,1H3,(H,30,31,32)
InChIKeyIQWAWLVMJZEIIR-UHFFFAOYSA-N
MW508.02 g/mol
LogP6.16
Rot. Bonds7

About ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate

ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate (PubChem CID 137403370) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate
PubChem CID137403370
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Nameethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1CC=C(c2ccc(-c3nc4nc(OC5CCC(C=O)CC5)[nH]c4cc3Cl)cc2)CC1
InChIInChI=1S/C28H30ClN3O4/c1-2-35-27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25-23(29)15-24-26(31-25)32-28(30-24)36-22-13-3-17(16-33)4-14-22/h5-7,9-10,15-17,21-22H,2-4,8,11-14H2,1H3,(H,30,31,32)
InChIKeyIQWAWLVMJZEIIR-UHFFFAOYSA-N
XLogP6.16
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate (CID 137403370) is ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate is CCOC(=O)C1CC=C(c2ccc(-c3nc4nc(OC5CCC(C=O)CC5)[nH]c4cc3Cl)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is IQWAWLVMJZEIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-2-35-27(34)21-11-7-19(8-12-21)18-5-9-20(10-6-18)25-23(29)15-24-26(31-25)32-28(30-24)36-22-13-3-17(16-33)4-14-22/h5-7,9-10,15-17,21-22H,2-4,8,11-14H2,1H3,(H,30,31,32).
What are the key properties of ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate?
ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 508.02 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[6-chloro-2-(4-formylcyclohexyl)oxy-1H-imidazo[4,5-b]pyridin-5-yl]phenyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 137403370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).