ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate

C28H32N4O3 — CID 69437349

IUPACethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(Cn3c(-c4ccco4)nc4c(C)cc(C)nc43)cc2)CC1
InChIInChI=1S/C28H32N4O3/c1-4-34-28(33)21-9-13-23(14-10-21)30-22-11-7-20(8-12-22)17-32-26(24-6-5-15-35-24)31-25-18(2)16-19(3)29-27(25)32/h5-8,11-12,15-16,21,23,30H,4,9-10,13-14,17H2,1-3H3
InChIKeyHMHMSKYEFSAWIC-UHFFFAOYSA-N
MW472.59 g/mol
LogP5.89
Rot. Bonds7

About ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate

ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate (PubChem CID 69437349) has the molecular formula C28H32N4O3 and a molecular weight of 472.59 g/mol. Its IUPAC name is ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate
PubChem CID69437349
Molecular FormulaC28H32N4O3
Molecular Weight472.59 g/mol
Exact Mass472.25
IUPAC Nameethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(Cn3c(-c4ccco4)nc4c(C)cc(C)nc43)cc2)CC1
InChIInChI=1S/C28H32N4O3/c1-4-34-28(33)21-9-13-23(14-10-21)30-22-11-7-20(8-12-22)17-32-26(24-6-5-15-35-24)31-25-18(2)16-19(3)29-27(25)32/h5-8,11-12,15-16,21,23,30H,4,9-10,13-14,17H2,1-3H3
InChIKeyHMHMSKYEFSAWIC-UHFFFAOYSA-N
XLogP5.89
TPSA82.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.59
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate (CID 69437349) is ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2ccc(Cn3c(-c4ccco4)nc4c(C)cc(C)nc43)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate?
The InChIKey is HMHMSKYEFSAWIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3/c1-4-34-28(33)21-9-13-23(14-10-21)30-22-11-7-20(8-12-22)17-32-26(24-6-5-15-35-24)31-25-18(2)16-19(3)29-27(25)32/h5-8,11-12,15-16,21,23,30H,4,9-10,13-14,17H2,1-3H3.
What are the key properties of ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate?
ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate has a molecular weight of 472.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[2-(furan-2-yl)-5,7-dimethylimidazo[4,5-b]pyridin-3-yl]methyl]anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 69437349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).