[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate

C29H28N2O6 — CID 23467122

IUPAC[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate
SMILESCOc1ccc2cc(C(C)C(=O)OCc3cnc(C)c(O)c3COC(=O)c3cncc(C)c3)ccc2c1
InChIInChI=1S/C29H28N2O6/c1-17-9-23(13-30-12-17)29(34)37-16-26-24(14-31-19(3)27(26)32)15-36-28(33)18(2)20-5-6-22-11-25(35-4)8-7-21(22)10-20/h5-14,18,32H,15-16H2,1-4H3
InChIKeyFGQLICFSOFPPGK-UHFFFAOYSA-N
MW500.55 g/mol
LogP5.16
Rot. Bonds8

About [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate

[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate (PubChem CID 23467122) has the molecular formula C29H28N2O6 and a molecular weight of 500.55 g/mol. Its IUPAC name is [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate
PubChem CID23467122
Molecular FormulaC29H28N2O6
Molecular Weight500.55 g/mol
Exact Mass500.19
IUPAC Name[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate
SMILESCOc1ccc2cc(C(C)C(=O)OCc3cnc(C)c(O)c3COC(=O)c3cncc(C)c3)ccc2c1
InChIInChI=1S/C29H28N2O6/c1-17-9-23(13-30-12-17)29(34)37-16-26-24(14-31-19(3)27(26)32)15-36-28(33)18(2)20-5-6-22-11-25(35-4)8-7-21(22)10-20/h5-14,18,32H,15-16H2,1-4H3
InChIKeyFGQLICFSOFPPGK-UHFFFAOYSA-N
XLogP5.16
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate?
The IUPAC name of [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate (CID 23467122) is [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate.
What is the SMILES notation for [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate?
The canonical SMILES for [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate is COc1ccc2cc(C(C)C(=O)OCc3cnc(C)c(O)c3COC(=O)c3cncc(C)c3)ccc2c1.
What is the InChIKey of [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate?
The InChIKey is FGQLICFSOFPPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O6/c1-17-9-23(13-30-12-17)29(34)37-16-26-24(14-31-19(3)27(26)32)15-36-28(33)18(2)20-5-6-22-11-25(35-4)8-7-21(22)10-20/h5-14,18,32H,15-16H2,1-4H3.
What are the key properties of [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate?
[3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate has a molecular weight of 500.55 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-(6-methoxynaphthalen-2-yl)propanoyloxymethyl]-2-methyl-4-pyridinyl]methyl 5-methylpyridine-3-carboxylate is sourced from PubChem (CID 23467122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).