2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

C22H29N3O5 — CID 169405672

IUPAC2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)CN(Cc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1)CC(C)C
InChIInChI=1S/C22H29N3O5/c1-12(2)9-25(10-13(3)4)11-14-6-5-7-15(8-14)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h5-8,12-13H,9-11H2,1-4H3,(H,27,28)(H,29,30)(H3,23,24,26)
InChIKeyQZEINWSJERUHOB-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.13
Rot. Bonds9

About 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid

2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (PubChem CID 169405672) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
PubChem CID169405672
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Name2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid
SMILESCC(C)CN(Cc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1)CC(C)C
InChIInChI=1S/C22H29N3O5/c1-12(2)9-25(10-13(3)4)11-14-6-5-7-15(8-14)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h5-8,12-13H,9-11H2,1-4H3,(H,27,28)(H,29,30)(H3,23,24,26)
InChIKeyQZEINWSJERUHOB-UHFFFAOYSA-N
XLogP3.13
TPSA136.72 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid (CID 169405672) is 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is CC(C)CN(Cc1cccc(-c2c(C(=O)O)c(N)[nH]c(=O)c2C(=O)O)c1)CC(C)C.
What is the InChIKey of 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
The InChIKey is QZEINWSJERUHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-12(2)9-25(10-13(3)4)11-14-6-5-7-15(8-14)16-17(21(27)28)19(23)24-20(26)18(16)22(29)30/h5-8,12-13H,9-11H2,1-4H3,(H,27,28)(H,29,30)(H3,23,24,26).
What are the key properties of 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid?
2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid has a molecular weight of 415.49 g/mol, XLogP of 3.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]-6-oxo-1H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 169405672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).