2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid

C14H23N3O4 — CID 82217841

IUPAC2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCc1cc(=O)c(O)c(CN(C)CC(=O)O)n1CCN(C)C
InChIInChI=1S/C14H23N3O4/c1-10-7-12(18)14(21)11(8-16(4)9-13(19)20)17(10)6-5-15(2)3/h7,21H,5-6,8-9H2,1-4H3,(H,19,20)
InChIKeyVRKKYPBERKMWHA-UHFFFAOYSA-N
MW297.36 g/mol
LogP-0.06
Rot. Bonds7

About 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid

2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (PubChem CID 82217841) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
PubChem CID82217841
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid
SMILESCc1cc(=O)c(O)c(CN(C)CC(=O)O)n1CCN(C)C
InChIInChI=1S/C14H23N3O4/c1-10-7-12(18)14(21)11(8-16(4)9-13(19)20)17(10)6-5-15(2)3/h7,21H,5-6,8-9H2,1-4H3,(H,19,20)
InChIKeyVRKKYPBERKMWHA-UHFFFAOYSA-N
XLogP-0.06
TPSA86.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid (CID 82217841) is 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is Cc1cc(=O)c(O)c(CN(C)CC(=O)O)n1CCN(C)C.
What is the InChIKey of 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
The InChIKey is VRKKYPBERKMWHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O4/c1-10-7-12(18)14(21)11(8-16(4)9-13(19)20)17(10)6-5-15(2)3/h7,21H,5-6,8-9H2,1-4H3,(H,19,20).
What are the key properties of 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid?
2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid has a molecular weight of 297.36 g/mol, XLogP of -0.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[2-(dimethylamino)ethyl]-3-hydroxy-6-methyl-4-oxo-2-pyridinyl]methyl-methylamino]acetic acid is sourced from PubChem (CID 82217841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).