methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride

C25H25ClN4O3 — CID 156688743

IUPACmethyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@@H]4CCNC4)c4ncccc43)c(C)c2)cc1.Cl
InChIInChI=1S/C25H24N4O3.ClH/c1-16-14-19(17-5-7-18(8-6-17)24(30)32-2)9-10-21(16)29-22-4-3-12-27-23(22)28(25(29)31)20-11-13-26-15-20;/h3-10,12,14,20,26H,11,13,15H2,1-2H3;1H/t20-;/m1./s1
InChIKeyUNMNVMMXGXXONZ-VEIFNGETSA-N
MW464.95 g/mol
LogP3.91
Rot. Bonds4

About methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride

methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride (PubChem CID 156688743) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride
PubChem CID156688743
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Namemethyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride
SMILESCOC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@@H]4CCNC4)c4ncccc43)c(C)c2)cc1.Cl
InChIInChI=1S/C25H24N4O3.ClH/c1-16-14-19(17-5-7-18(8-6-17)24(30)32-2)9-10-21(16)29-22-4-3-12-27-23(22)28(25(29)31)20-11-13-26-15-20;/h3-10,12,14,20,26H,11,13,15H2,1-2H3;1H/t20-;/m1./s1
InChIKeyUNMNVMMXGXXONZ-VEIFNGETSA-N
XLogP3.91
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride?
The IUPAC name of methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride (CID 156688743) is methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride.
What is the SMILES notation for methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride?
The canonical SMILES for methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride is COC(=O)c1ccc(-c2ccc(-n3c(=O)n([C@@H]4CCNC4)c4ncccc43)c(C)c2)cc1.Cl.
What is the InChIKey of methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride?
The InChIKey is UNMNVMMXGXXONZ-VEIFNGETSA-N. The full InChI is InChI=1S/C25H24N4O3.ClH/c1-16-14-19(17-5-7-18(8-6-17)24(30)32-2)9-10-21(16)29-22-4-3-12-27-23(22)28(25(29)31)20-11-13-26-15-20;/h3-10,12,14,20,26H,11,13,15H2,1-2H3;1H/t20-;/m1./s1.
What are the key properties of methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride?
methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride has a molecular weight of 464.95 g/mol, XLogP of 3.91, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-methyl-4-[2-oxo-3-[(3R)-pyrrolidin-3-yl]imidazo[4,5-b]pyridin-1-yl]phenyl]benzoate;hydrochloride is sourced from PubChem (CID 156688743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).