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

C25H25N3O4 — CID 127255102

IUPACmethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)CC(c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cccc2ccccc12
InChIInChI=1S/C25H25N3O4/c1-16-12-22(29)24(25(31)28(16)11-10-18-14-26-15-27-18)21(13-23(30)32-2)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14-15,21,29H,10-11,13H2,1-2H3,(H,26,27)
InChIKeyIPWPQNPNZSRZGP-UHFFFAOYSA-N
MW431.49 g/mol
LogP3.68
Rot. Bonds7

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

methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate (PubChem CID 127255102) has the molecular formula C25H25N3O4 and a molecular weight of 431.49 g/mol. Its IUPAC name is methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate
PubChem CID127255102
Molecular FormulaC25H25N3O4
Molecular Weight431.49 g/mol
Exact Mass431.18
IUPAC Namemethyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate
SMILESCOC(=O)CC(c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cccc2ccccc12
InChIInChI=1S/C25H25N3O4/c1-16-12-22(29)24(25(31)28(16)11-10-18-14-26-15-27-18)21(13-23(30)32-2)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14-15,21,29H,10-11,13H2,1-2H3,(H,26,27)
InChIKeyIPWPQNPNZSRZGP-UHFFFAOYSA-N
XLogP3.68
TPSA97.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-naphthalen-1-ylpropanoate?
The IUPAC name of methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate (CID 127255102) is methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-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-naphthalen-1-ylpropanoate?
The canonical SMILES for methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate is COC(=O)CC(c1c(O)cc(C)n(CCc2cnc[nH]2)c1=O)c1cccc2ccccc12.
What is the InChIKey of methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate?
The InChIKey is IPWPQNPNZSRZGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4/c1-16-12-22(29)24(25(31)28(16)11-10-18-14-26-15-27-18)21(13-23(30)32-2)20-9-5-7-17-6-3-4-8-19(17)20/h3-9,12,14-15,21,29H,10-11,13H2,1-2H3,(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-naphthalen-1-ylpropanoate?
methyl 3-[4-hydroxy-1-[2-(1H-imidazol-5-yl)ethyl]-6-methyl-2-oxo-3-pyridinyl]-3-naphthalen-1-ylpropanoate has a molecular weight of 431.49 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-naphthalen-1-ylpropanoate is sourced from PubChem (CID 127255102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).