4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one

C26H26N2O4 — CID 177377058

IUPAC4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one
SMILESCN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIInChI=1S/C26H26N2O4/c1-28(12-10-19-3-2-11-27-15-19)16-20-4-6-21(7-5-20)18-31-23-8-9-24-22(17-29)13-26(30)32-25(24)14-23/h2-9,11,13-15,29H,10,12,16-18H2,1H3
InChIKeyXPTUUTSFMHAOPS-UHFFFAOYSA-N
MW430.50 g/mol
LogP3.93
Rot. Bonds9

About 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one

4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one (PubChem CID 177377058) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one.

Molecular Properties

Compound Name4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one
PubChem CID177377058
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one
SMILESCN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1
InChIInChI=1S/C26H26N2O4/c1-28(12-10-19-3-2-11-27-15-19)16-20-4-6-21(7-5-20)18-31-23-8-9-24-22(17-29)13-26(30)32-25(24)14-23/h2-9,11,13-15,29H,10,12,16-18H2,1H3
InChIKeyXPTUUTSFMHAOPS-UHFFFAOYSA-N
XLogP3.93
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
CID 122180467
7-[[4-[[benzyl(methyl)amino]methyl]phenyl]methoxy]-4-methylchromen-2-one;hydrochloride
CID 122180434
7-[[4-[2-[benzyl(methyl)amino]ethyl]phenyl]methoxy]chromen-2-one
CID 122180470
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)acetamide
CID 4906159
7-methoxy-4-[[methyl(2-phenylethyl)amino]methyl]chromen-2-one
CID 11151459
7-methoxy-4-[[(3-methoxyphenyl)methyl-methylamino]methyl]chromen-2-one
CID 2690617
2-[7-[(3-fluorophenyl)methoxy]-2-oxochromen-4-yl]-N,N-dimethylacetamide
CID 11948020
(2R)-2-(4-ethyl-2-oxochromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 7580834
2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxy-N-(pyridin-3-ylmethyl)acetamide
CID 4965250
2-(2-oxo-4-propylchromen-7-yl)oxy-N-(pyridin-3-ylmethyl)propanamide
CID 4904334
7-[(4-bromophenyl)methoxy]-4-propylchromen-2-one
CID 22310572
4-piperazin-1-yl-7-(pyridin-3-ylmethoxy)chromen-2-one
CID 16735942

Frequently Asked Questions

What is the IUPAC name of 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one?
The IUPAC name of 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one (CID 177377058) is 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one.
What is the SMILES notation for 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one?
The canonical SMILES for 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one is CN(CCc1cccnc1)Cc1ccc(COc2ccc3c(CO)cc(=O)oc3c2)cc1.
What is the InChIKey of 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one?
The InChIKey is XPTUUTSFMHAOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-28(12-10-19-3-2-11-27-15-19)16-20-4-6-21(7-5-20)18-31-23-8-9-24-22(17-29)13-26(30)32-25(24)14-23/h2-9,11,13-15,29H,10,12,16-18H2,1H3.
What are the key properties of 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one?
4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one has a molecular weight of 430.50 g/mol, XLogP of 3.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(hydroxymethyl)-7-[[4-[[methyl(2-pyridin-3-ylethyl)amino]methyl]phenyl]methoxy]chromen-2-one is sourced from PubChem (CID 177377058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).