7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid

C25H21N3O6 — CID 86305672

IUPAC7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid
SMILESCC(=O)Oc1ccc2cc(C(=O)O)c(=O)oc2c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H21N3O6/c1-16(29)33-22-9-8-17-12-20(24(30)31)25(32)34-23(17)21(22)15-28(13-18-6-2-4-10-26-18)14-19-7-3-5-11-27-19/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyQZVAYIQLQPVDRD-UHFFFAOYSA-N
MW459.46 g/mol
LogP3.41
Rot. Bonds8

About 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid

7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid (PubChem CID 86305672) has the molecular formula C25H21N3O6 and a molecular weight of 459.46 g/mol. Its IUPAC name is 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid.

Molecular Properties

Compound Name7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid
PubChem CID86305672
Molecular FormulaC25H21N3O6
Molecular Weight459.46 g/mol
Exact Mass459.14
IUPAC Name7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid
SMILESCC(=O)Oc1ccc2cc(C(=O)O)c(=O)oc2c1CN(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H21N3O6/c1-16(29)33-22-9-8-17-12-20(24(30)31)25(32)34-23(17)21(22)15-28(13-18-6-2-4-10-26-18)14-19-7-3-5-11-27-19/h2-12H,13-15H2,1H3,(H,30,31)
InChIKeyQZVAYIQLQPVDRD-UHFFFAOYSA-N
XLogP3.41
TPSA122.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.46
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-(2-fluoroethoxy)-2-oxo-8-propylchromene-3-carboxylic acid
CID 86637436
osmium;pyridine-2-carboxylic acid;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 171575278
acetic acid;2-[bis(pyridin-2-ylmethyl)amino]acetic acid
CID 162118901
N-[[3,5-bis[[bis(pyridin-2-ylmethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-1-pyridin-2-yl-N-(pyridin-2-ylmethyl)methanamine
CID 15846287
N',N'-diethyl-2-oxo-N-(pyridin-2-ylmethyl)chromene-3-carbohydrazide
CID 90134002
copper;1-pyridin-2-yl-N,N-bis(pyridin-2-ylmethyl)methanamine
CID 130339696
5-bromo-2-(pyridin-2-ylmethoxy)benzoic acid
CID 28981361
2-[[2-(3-acetyloxyphenyl)-4-methyl-1,3-oxazole-5-carbonyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 24805060
acetic acid;bis(1,3-bis[bis(pyridin-2-ylmethyl)amino]propan-2-ol);manganese
CID 158480900
methyl 2-[[benzyl(pyridin-2-ylmethyl)amino]methyl]pyridine-3-carboxylate
CID 175725105
6-methyl-4-[methyl(pyridin-2-ylmethyl)amino]pyridine-3-carboxylic acid
CID 81232216
2-[[2-methylpropyl(pyridin-2-ylmethyl)amino]methyl]benzoic acid
CID 46982647

Frequently Asked Questions

What is the IUPAC name of 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid?
The IUPAC name of 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid (CID 86305672) is 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid.
What is the SMILES notation for 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid?
The canonical SMILES for 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid is CC(=O)Oc1ccc2cc(C(=O)O)c(=O)oc2c1CN(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid?
The InChIKey is QZVAYIQLQPVDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O6/c1-16(29)33-22-9-8-17-12-20(24(30)31)25(32)34-23(17)21(22)15-28(13-18-6-2-4-10-26-18)14-19-7-3-5-11-27-19/h2-12H,13-15H2,1H3,(H,30,31).
What are the key properties of 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid?
7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid has a molecular weight of 459.46 g/mol, XLogP of 3.41, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-acetyloxy-8-[[bis(pyridin-2-ylmethyl)amino]methyl]-2-oxochromene-3-carboxylic acid is sourced from PubChem (CID 86305672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).