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

C25H32N4O2 — CID 58968586

IUPACethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(Cn3c(C)nc4c(C)cc(C)nc43)cc2)CC1
InChIInChI=1S/C25H32N4O2/c1-5-31-25(30)20-8-12-22(13-9-20)28-21-10-6-19(7-11-21)15-29-18(4)27-23-16(2)14-17(3)26-24(23)29/h6-7,10-11,14,20,22,28H,5,8-9,12-13,15H2,1-4H3
InChIKeyXOGMSCAZVAUECF-UHFFFAOYSA-N
MW420.56 g/mol
LogP4.94
Rot. Bonds6

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

ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate (PubChem CID 58968586) has the molecular formula C25H32N4O2 and a molecular weight of 420.56 g/mol. Its IUPAC name is ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate
PubChem CID58968586
Molecular FormulaC25H32N4O2
Molecular Weight420.56 g/mol
Exact Mass420.25
IUPAC Nameethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(Nc2ccc(Cn3c(C)nc4c(C)cc(C)nc43)cc2)CC1
InChIInChI=1S/C25H32N4O2/c1-5-31-25(30)20-8-12-22(13-9-20)28-21-10-6-19(7-11-21)15-29-18(4)27-23-16(2)14-17(3)26-24(23)29/h6-7,10-11,14,20,22,28H,5,8-9,12-13,15H2,1-4H3
InChIKeyXOGMSCAZVAUECF-UHFFFAOYSA-N
XLogP4.94
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.56
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate (CID 58968586) is ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate is CCOC(=O)C1CCC(Nc2ccc(Cn3c(C)nc4c(C)cc(C)nc43)cc2)CC1.
What is the InChIKey of ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate?
The InChIKey is XOGMSCAZVAUECF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O2/c1-5-31-25(30)20-8-12-22(13-9-20)28-21-10-6-19(7-11-21)15-29-18(4)27-23-16(2)14-17(3)26-24(23)29/h6-7,10-11,14,20,22,28H,5,8-9,12-13,15H2,1-4H3.
What are the key properties of ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate?
ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate has a molecular weight of 420.56 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(2,5,7-trimethylimidazo[4,5-b]pyridin-3-yl)methyl]anilino]cyclohexane-1-carboxylate is sourced from PubChem (CID 58968586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).