4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane

C34H60N4O6 — CID 158760204

IUPAC4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane
SMILESC.CCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O.CN(C)Cc1cc[nH]c(=O)c1
InChIInChI=1S/C16H26N2O3.C9H18O2.C8H12N2O.CH4/c1-6-21-16(20)14(9-12(2)3)18-8-7-13(10-15(18)19)11-17(4)5;1-5-11-9(10)8(4)6-7(2)3;1-10(2)6-7-3-4-9-8(11)5-7;/h7-8,10,12,14H,6,9,11H2,1-5H3;7-8H,5-6H2,1-4H3;3-5H,6H2,1-2H3,(H,9,11);1H4
InChIKeyIOOLXCBNQOETOW-UHFFFAOYSA-N
MW620.88 g/mol
LogP5.36
Rot. Bonds13

About 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane

4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane (PubChem CID 158760204) has the molecular formula C34H60N4O6 and a molecular weight of 620.88 g/mol. Its IUPAC name is 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane.

Molecular Properties

Compound Name4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane
PubChem CID158760204
Molecular FormulaC34H60N4O6
Molecular Weight620.88 g/mol
Exact Mass620.45
IUPAC Name4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane
SMILESC.CCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O.CN(C)Cc1cc[nH]c(=O)c1
InChIInChI=1S/C16H26N2O3.C9H18O2.C8H12N2O.CH4/c1-6-21-16(20)14(9-12(2)3)18-8-7-13(10-15(18)19)11-17(4)5;1-5-11-9(10)8(4)6-7(2)3;1-10(2)6-7-3-4-9-8(11)5-7;/h7-8,10,12,14H,6,9,11H2,1-5H3;7-8H,5-6H2,1-4H3;3-5H,6H2,1-2H3,(H,9,11);1H4
InChIKeyIOOLXCBNQOETOW-UHFFFAOYSA-N
XLogP5.36
TPSA113.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.88
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane?
The IUPAC name of 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane (CID 158760204) is 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane.
What is the SMILES notation for 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane?
The canonical SMILES for 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane is C.CCOC(=O)C(C)CC(C)C.CCOC(=O)C(CC(C)C)n1ccc(CN(C)C)cc1=O.CN(C)Cc1cc[nH]c(=O)c1.
What is the InChIKey of 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane?
The InChIKey is IOOLXCBNQOETOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3.C9H18O2.C8H12N2O.CH4/c1-6-21-16(20)14(9-12(2)3)18-8-7-13(10-15(18)19)11-17(4)5;1-5-11-9(10)8(4)6-7(2)3;1-10(2)6-7-3-4-9-8(11)5-7;/h7-8,10,12,14H,6,9,11H2,1-5H3;7-8H,5-6H2,1-4H3;3-5H,6H2,1-2H3,(H,9,11);1H4.
What are the key properties of 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane?
4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane has a molecular weight of 620.88 g/mol, XLogP of 5.36, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(dimethylamino)methyl]-1H-pyridin-2-one;ethyl 2-[4-[(dimethylamino)methyl]-2-oxo-1-pyridinyl]-4-methylpentanoate;ethyl 2,4-dimethylpentanoate;methane is sourced from PubChem (CID 158760204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).