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

C29H33N3O3 — CID 10504594

IUPACethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H33N3O3/c1-6-26-31-28-19(3)16-20(4)30-29(28)32(26)18-21-8-10-22(11-9-21)25(17-27(33)35-7-2)23-12-14-24(34-5)15-13-23/h8-16,25H,6-7,17-18H2,1-5H3
InChIKeyDWRJUQDRLLWQES-UHFFFAOYSA-N
MW471.60 g/mol
LogP5.75
Rot. Bonds9

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

ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate (PubChem CID 10504594) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate
PubChem CID10504594
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nameethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(OC)cc1
InChIInChI=1S/C29H33N3O3/c1-6-26-31-28-19(3)16-20(4)30-29(28)32(26)18-21-8-10-22(11-9-21)25(17-27(33)35-7-2)23-12-14-24(34-5)15-13-23/h8-16,25H,6-7,17-18H2,1-5H3
InChIKeyDWRJUQDRLLWQES-UHFFFAOYSA-N
XLogP5.75
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 55.75
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-(4-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate (CID 10504594) is ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate is CCOC(=O)CC(c1ccc(Cn2c(CC)nc3c(C)cc(C)nc32)cc1)c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate?
The InChIKey is DWRJUQDRLLWQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-6-26-31-28-19(3)16-20(4)30-29(28)32(26)18-21-8-10-22(11-9-21)25(17-27(33)35-7-2)23-12-14-24(34-5)15-13-23/h8-16,25H,6-7,17-18H2,1-5H3.
What are the key properties of ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate?
ethyl 3-[4-[(2-ethyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]-3-(4-methoxyphenyl)propanoate has a molecular weight of 471.60 g/mol, XLogP of 5.75, 9 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-(4-methoxyphenyl)propanoate is sourced from PubChem (CID 10504594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).