methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

C24H27N5O5 — CID 127253008

IUPACmethyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
InChIInChI=1S/C24H27N5O5/c1-14-9-20(30)22(23(32)29(14)8-7-16-12-25-13-26-16)17(11-21(31)34-4)15-5-6-18-19(10-15)28(3)24(33)27(18)2/h5-6,9-10,12-13,17,30H,7-8,11H2,1-4H3,(H,25,26)
InChIKeyDXUKQUUECSYLLD-UHFFFAOYSA-N
MW465.51 g/mol
LogP1.71
Rot. Bonds7

About methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate

methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (PubChem CID 127253008) has the molecular formula C24H27N5O5 and a molecular weight of 465.51 g/mol. Its IUPAC name is methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.

Molecular Properties

Compound Namemethyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
PubChem CID127253008
Molecular FormulaC24H27N5O5
Molecular Weight465.51 g/mol
Exact Mass465.20
IUPAC Namemethyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
SMILESCOC(=O)CC(c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
InChIInChI=1S/C24H27N5O5/c1-14-9-20(30)22(23(32)29(14)8-7-16-12-25-13-26-16)17(11-21(31)34-4)15-5-6-18-19(10-15)28(3)24(33)27(18)2/h5-6,9-10,12-13,17,30H,7-8,11H2,1-4H3,(H,25,26)
InChIKeyDXUKQUUECSYLLD-UHFFFAOYSA-N
XLogP1.71
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 3-(3,4-dimethoxyphenyl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate
CID 127253677
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
CID 127252591
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(1-methyl-2-oxoquinolin-3-yl)propanoate
CID 127255116
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate
CID 127255102
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(5-phenyl-1H-pyrazol-4-yl)propanoate
CID 127254461
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-quinolin-4-ylpropanoate
CID 127253765
methyl 4-[5-[1-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-methoxy-3-oxopropyl]furan-2-yl]benzoate
CID 127253059
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(6-methoxy-4-oxochromen-3-yl)propanoate
CID 127253150
methyl (3R)-3-[1-[2-(3,4-dihydroxyphenyl)ethyl]-4-hydroxy-6-methyl-2-oxo-3-pyridinyl]-3-(3-hydroxy-4-methoxyphenyl)propanoate
CID 124878769
methyl (3S)-3-[4-hydroxy-1-[2-(4-hydroxyphenyl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-phenylpropanoate
CID 99987894
2-[4-hydroxy-3-[(1R)-3-methoxy-3-oxo-1-phenylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 97488576
2-[4-hydroxy-3-[(1S)-3-methoxy-3-oxo-1-thiophen-3-ylpropyl]-6-methyl-2-oxo-1-pyridinyl]acetic acid
CID 97488737

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The IUPAC name of methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate (CID 127253008) is methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate.
What is the SMILES notation for methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The canonical SMILES for methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is COC(=O)CC(c1ccc2c(c1)n(C)c(=O)n2C)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O.
What is the InChIKey of methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
The InChIKey is DXUKQUUECSYLLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O5/c1-14-9-20(30)22(23(32)29(14)8-7-16-12-25-13-26-16)17(11-21(31)34-4)15-5-6-18-19(10-15)28(3)24(33)27(18)2/h5-6,9-10,12-13,17,30H,7-8,11H2,1-4H3,(H,25,26).
What are the key properties of methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate?
methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate has a molecular weight of 465.51 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1,3-dimethyl-2-oxobenzimidazol-5-yl)-3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]propanoate is sourced from PubChem (CID 127253008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).