ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate

C27H30N4O2 — CID 10599334

IUPACethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)CC(c1ccncc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C27H30N4O2/c1-5-24-30-26-18(3)15-19(4)29-27(26)31(24)17-20-7-9-21(10-8-20)23(16-25(32)33-6-2)22-11-13-28-14-12-22/h7-15,23H,5-6,16-17H2,1-4H3
InChIKeyYFNMNYMXOQGOJG-UHFFFAOYSA-N
MW442.56 g/mol
LogP5.14
Rot. Bonds8

About ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate

ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate (PubChem CID 10599334) has the molecular formula C27H30N4O2 and a molecular weight of 442.56 g/mol. Its IUPAC name is ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate
PubChem CID10599334
Molecular FormulaC27H30N4O2
Molecular Weight442.56 g/mol
Exact Mass442.24
IUPAC Nameethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate
SMILESCCOC(=O)CC(c1ccncc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1
InChIInChI=1S/C27H30N4O2/c1-5-24-30-26-18(3)15-19(4)29-27(26)31(24)17-20-7-9-21(10-8-20)23(16-25(32)33-6-2)22-11-13-28-14-12-22/h7-15,23H,5-6,16-17H2,1-4H3
InChIKeyYFNMNYMXOQGOJG-UHFFFAOYSA-N
XLogP5.14
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.56
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate?
The IUPAC name of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate (CID 10599334) is ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate.
What is the SMILES notation for ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate?
The canonical SMILES for ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate is CCOC(=O)CC(c1ccncc1)c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1.
What is the InChIKey of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate?
The InChIKey is YFNMNYMXOQGOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O2/c1-5-24-30-26-18(3)15-19(4)29-27(26)31(24)17-20-7-9-21(10-8-20)23(16-25(32)33-6-2)22-11-13-28-14-12-22/h7-15,23H,5-6,16-17H2,1-4H3.
What are the key properties of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate?
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate has a molecular weight of 442.56 g/mol, XLogP of 5.14, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-pyridin-4-ylpropanoate is sourced from PubChem (CID 10599334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).