ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

C27H27N5O2 — CID 19044788

IUPACethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2cc(Cn3c(CC)nc4c(C)cc(C)nc43)ccn12
InChIInChI=1S/C27H27N5O2/c1-5-21-29-23-17(3)14-18(4)28-26(23)32(21)16-19-12-13-31-22(15-19)30-24(20-10-8-7-9-11-20)25(31)27(33)34-6-2/h7-15H,5-6,16H2,1-4H3
InChIKeyJHIKGVOBSKASJB-UHFFFAOYSA-N
MW453.55 g/mol
LogP5.15
Rot. Bonds6

About ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate

ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 19044788) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
PubChem CID19044788
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Nameethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)nc2cc(Cn3c(CC)nc4c(C)cc(C)nc43)ccn12
InChIInChI=1S/C27H27N5O2/c1-5-21-29-23-17(3)14-18(4)28-26(23)32(21)16-19-12-13-31-22(15-19)30-24(20-10-8-7-9-11-20)25(31)27(33)34-6-2/h7-15H,5-6,16H2,1-4H3
InChIKeyJHIKGVOBSKASJB-UHFFFAOYSA-N
XLogP5.15
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The IUPAC name of ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate (CID 19044788) is ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The canonical SMILES for ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)nc2cc(Cn3c(CC)nc4c(C)cc(C)nc43)ccn12.
What is the InChIKey of ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
The InChIKey is JHIKGVOBSKASJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-5-21-29-23-17(3)14-18(4)28-26(23)32(21)16-19-12-13-31-22(15-19)30-24(20-10-8-7-9-11-20)25(31)27(33)34-6-2/h7-15H,5-6,16H2,1-4H3.
What are the key properties of ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate?
ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 453.55 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylimidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 19044788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).