methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate

C20H22N4O4 — CID 127252591

IUPACmethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(c1cccnc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
InChIInChI=1S/C20H22N4O4/c1-13-8-17(25)19(20(27)24(13)7-5-15-11-22-12-23-15)16(9-18(26)28-2)14-4-3-6-21-10-14/h3-4,6,8,10-12,16,25H,5,7,9H2,1-2H3,(H,22,23)
InChIKeyQFBDUFINDKEDCH-UHFFFAOYSA-N
MW382.42 g/mol
LogP1.92
Rot. Bonds7

About methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate

methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate (PubChem CID 127252591) has the molecular formula C20H22N4O4 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
PubChem CID127252591
Molecular FormulaC20H22N4O4
Molecular Weight382.42 g/mol
Exact Mass382.16
IUPAC Namemethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)CC(c1cccnc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O
InChIInChI=1S/C20H22N4O4/c1-13-8-17(25)19(20(27)24(13)7-5-15-11-22-12-23-15)16(9-18(26)28-2)14-4-3-6-21-10-14/h3-4,6,8,10-12,16,25H,5,7,9H2,1-2H3,(H,22,23)
InChIKeyQFBDUFINDKEDCH-UHFFFAOYSA-N
XLogP1.92
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate (CID 127252591) is methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate is COC(=O)CC(c1cccnc1)c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O.
What is the InChIKey of methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate?
The InChIKey is QFBDUFINDKEDCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O4/c1-13-8-17(25)19(20(27)24(13)7-5-15-11-22-12-23-15)16(9-18(26)28-2)14-4-3-6-21-10-14/h3-4,6,8,10-12,16,25H,5,7,9H2,1-2H3,(H,22,23).
What are the key properties of methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate?
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate has a molecular weight of 382.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 127252591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).