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

C25H26N4O5 — CID 127255116

IUPACmethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(1-methyl-2-oxoquinolin-3-yl)propanoate
SMILESCOC(=O)CC(c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C25H26N4O5/c1-15-10-21(30)23(25(33)29(15)9-8-17-13-26-14-27-17)18(12-22(31)34-3)19-11-16-6-4-5-7-20(16)28(2)24(19)32/h4-7,10-11,13-14,18,30H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyKFIBAIGNUOLCFP-UHFFFAOYSA-N
MW462.51 g/mol
LogP2.38
Rot. Bonds7

About 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

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 (PubChem CID 127255116) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(1-methyl-2-oxoquinolin-3-yl)propanoate
PubChem CID127255116
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Namemethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-(1-methyl-2-oxoquinolin-3-yl)propanoate
SMILESCOC(=O)CC(c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(C)c1=O
InChIInChI=1S/C25H26N4O5/c1-15-10-21(30)23(25(33)29(15)9-8-17-13-26-14-27-17)18(12-22(31)34-3)19-11-16-6-4-5-7-20(16)28(2)24(19)32/h4-7,10-11,13-14,18,30H,8-9,12H2,1-3H3,(H,26,27)
InChIKeyKFIBAIGNUOLCFP-UHFFFAOYSA-N
XLogP2.38
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(1-methyl-2-oxoquinolin-3-yl)propanoate?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)CC(c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cc2ccccc2n(C)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-(1-methyl-2-oxoquinolin-3-yl)propanoate?
The InChIKey is KFIBAIGNUOLCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-15-10-21(30)23(25(33)29(15)9-8-17-13-26-14-27-17)18(12-22(31)34-3)19-11-16-6-4-5-7-20(16)28(2)24(19)32/h4-7,10-11,13-14,18,30H,8-9,12H2,1-3H3,(H,26,27).
What are the key properties of 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?
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 has a molecular weight of 462.51 g/mol, XLogP of 2.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-methyl-2-oxoquinolin-3-yl)propanoate is sourced from PubChem (CID 127255116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).