6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol

C22H22N4O6 — CID 142289209

IUPAC6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol
SMILESCO.O=Cc1ccc(CN(Cc2ccc(C(=O)O)cn2)Cc2ccc(C(=O)O)cn2)nc1
InChIInChI=1S/C21H18N4O5.CH4O/c26-13-14-1-4-17(22-7-14)10-25(11-18-5-2-15(8-23-18)20(27)28)12-19-6-3-16(9-24-19)21(29)30;1-2/h1-9,13H,10-12H2,(H,27,28)(H,29,30);2H,1H3
InChIKeyFSWJFKBSJUWWNR-UHFFFAOYSA-N
MW438.44 g/mol
LogP1.89
Rot. Bonds9

About 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol

6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol (PubChem CID 142289209) has the molecular formula C22H22N4O6 and a molecular weight of 438.44 g/mol. Its IUPAC name is 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol.

Molecular Properties

Compound Name6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol
PubChem CID142289209
Molecular FormulaC22H22N4O6
Molecular Weight438.44 g/mol
Exact Mass438.15
IUPAC Name6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol
SMILESCO.O=Cc1ccc(CN(Cc2ccc(C(=O)O)cn2)Cc2ccc(C(=O)O)cn2)nc1
InChIInChI=1S/C21H18N4O5.CH4O/c26-13-14-1-4-17(22-7-14)10-25(11-18-5-2-15(8-23-18)20(27)28)12-19-6-3-16(9-24-19)21(29)30;1-2/h1-9,13H,10-12H2,(H,27,28)(H,29,30);2H,1H3
InChIKeyFSWJFKBSJUWWNR-UHFFFAOYSA-N
XLogP1.89
TPSA153.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol with MolForge

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Related Compounds

6-(hydroxysulfanylmethyl)pyridine-3-carboxylic acid
CID 174194628
6-(aminomethyl)pyridine-3-carboxylic acid;dihydrochloride
CID 71741681
6-(bromomethyl)pyridine-3-carbaldehyde
CID 53404436
6-[[2-ethoxyethyl(methyl)amino]methyl]pyridine-3-carboxylic acid
CID 81057242
6-(2-hydroxypropyl)pyridine-3-carboxylic acid
CID 68757151
6-benzylpyridine-3-carboxylic acid;1-(6-benzyl-3-pyridinyl)ethanone
CID 161401140
6-aminopyridine-3-carboxylic acid;ethane
CID 142242146
4-[6-[[bis(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carbonyl]piperazine-1-carboxylic acid
CID 134264032
6-(methoxymethyl)pyridine-3-carboxylic acid;sulfur monoxide
CID 158651359
azanium 4-formylbenzoic acid
CID 21271797
(E)-3-[6-[(dimethylamino)methyl]-3-pyridinyl]prop-2-enoic acid
CID 18416271
4-formylbenzoic acid;methoxymethane
CID 145138975

Frequently Asked Questions

What is the IUPAC name of 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol?
The IUPAC name of 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol (CID 142289209) is 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol.
What is the SMILES notation for 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol?
The canonical SMILES for 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol is CO.O=Cc1ccc(CN(Cc2ccc(C(=O)O)cn2)Cc2ccc(C(=O)O)cn2)nc1.
What is the InChIKey of 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol?
The InChIKey is FSWJFKBSJUWWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O5.CH4O/c26-13-14-1-4-17(22-7-14)10-25(11-18-5-2-15(8-23-18)20(27)28)12-19-6-3-16(9-24-19)21(29)30;1-2/h1-9,13H,10-12H2,(H,27,28)(H,29,30);2H,1H3.
What are the key properties of 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol?
6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol has a molecular weight of 438.44 g/mol, XLogP of 1.89, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(5-carboxy-2-pyridinyl)methyl-[(5-formyl-2-pyridinyl)methyl]amino]methyl]pyridine-3-carboxylic acid;methanol is sourced from PubChem (CID 142289209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).