4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

C22H19N3O5 — CID 174160334

IUPAC4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
SMILESO=C(O)c1c(O)c2ccccc2oc1=O.c1ccc(CNCc2ccccn2)nc1
InChIInChI=1S/C12H13N3.C10H6O5/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12;11-8-5-3-1-2-4-6(5)15-10(14)7(8)9(12)13/h1-8,13H,9-10H2;1-4,11H,(H,12,13)
InChIKeySKGACVQKHQITEI-UHFFFAOYSA-N
MW405.41 g/mol
LogP2.96
Rot. Bonds5

About 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine

4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (PubChem CID 174160334) has the molecular formula C22H19N3O5 and a molecular weight of 405.41 g/mol. Its IUPAC name is 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.

Molecular Properties

Compound Name4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
PubChem CID174160334
Molecular FormulaC22H19N3O5
Molecular Weight405.41 g/mol
Exact Mass405.13
IUPAC Name4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
SMILESO=C(O)c1c(O)c2ccccc2oc1=O.c1ccc(CNCc2ccccn2)nc1
InChIInChI=1S/C12H13N3.C10H6O5/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12;11-8-5-3-1-2-4-6(5)15-10(14)7(8)9(12)13/h1-8,13H,9-10H2;1-4,11H,(H,12,13)
InChIKeySKGACVQKHQITEI-UHFFFAOYSA-N
XLogP2.96
TPSA125.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-2-oxo-N-pyrimidin-2-ylchromene-3-carboxamide
CID 54695908
4-hydroxy-2-oxo-N-[5-(pyridin-2-ylmethylsulfanyl)-1,3,4-thiadiazol-2-yl]chromene-3-carboxamide
CID 54726649
3-benzoyl-4-hydroxychromen-2-one
CID 135407308
2-(pyridin-2-ylmethoxymethyl)-1-benzofuran-3-carboxylic acid
CID 83209336
1-methyl-4-oxo-N-(pyridin-2-ylmethyl)chromeno[4,3-b]pyrrole-2-carboxamide
CID 53004567
zinc;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine;dihydrochloride
CID 73345757
4-hydroxy-N-naphthalen-1-yl-2-oxochromene-3-carboxamide
CID 54748267
N-(6-benzamidohexyl)-4-hydroxy-2-oxochromene-3-carboxamide
CID 54706041
2-[4-[(pyridin-2-ylmethylamino)methyl]phenyl]acetic acid
CID 103235916
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)-pyridin-2-ylmethyl]chromen-2-one
CID 54682197
1-methyl-3-[(pyridin-2-ylmethylamino)methyl]indole-2-carboxylic acid
CID 126458345
3-[1-(4-hydroxy-2-oxochromen-3-yl)propyl]-N-[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)pentan-2-yl]benzamide
CID 54704336

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The IUPAC name of 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine (CID 174160334) is 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine.
What is the SMILES notation for 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The canonical SMILES for 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is O=C(O)c1c(O)c2ccccc2oc1=O.c1ccc(CNCc2ccccn2)nc1.
What is the InChIKey of 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
The InChIKey is SKGACVQKHQITEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3.C10H6O5/c1-3-7-14-11(5-1)9-13-10-12-6-2-4-8-15-12;11-8-5-3-1-2-4-6(5)15-10(14)7(8)9(12)13/h1-8,13H,9-10H2;1-4,11H,(H,12,13).
What are the key properties of 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine?
4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine has a molecular weight of 405.41 g/mol, XLogP of 2.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-oxochromene-3-carboxylic acid;1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine is sourced from PubChem (CID 174160334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).