3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

C23H25NO5 — CID 6235877

IUPAC3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(OC)c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)c1
InChIInChI=1S/C23H25NO5/c1-27-16-7-9-21(28-2)17(13-16)18-12-15-6-8-20(25)19(22(15)29-23(18)26)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3
InChIKeyBISXIAKHFQZUTN-UHFFFAOYSA-N
MW395.46 g/mol
LogP4.17
Rot. Bonds5

About 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one

3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (PubChem CID 6235877) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.

Molecular Properties

Compound Name3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
PubChem CID6235877
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
SMILESCOc1ccc(OC)c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)c1
InChIInChI=1S/C23H25NO5/c1-27-16-7-9-21(28-2)17(13-16)18-12-15-6-8-20(25)19(22(15)29-23(18)26)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3
InChIKeyBISXIAKHFQZUTN-UHFFFAOYSA-N
XLogP4.17
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-[[3-(2,5-dimethoxyphenyl)-7-hydroxy-2-oxochromen-8-yl]methyl]piperidine-3-carboxylic acid
CID 97161875
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(pyrrolidin-1-ium-1-ylmethyl)chromen-2-one
CID 7095053
3-(2,4-dimethoxyphenyl)-7-hydroxy-4-methyl-8-(pyrrolidin-1-ylmethyl)chromen-2-one
CID 6236055
7-hydroxy-3-methyl-8-(piperidin-1-ylmethyl)chromen-2-one;hydrochloride
CID 21159655
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977
8-(azepan-1-ylmethyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6217143
8-(azepan-1-ylmethyl)-3-(1,3-benzodioxol-5-yl)-7-hydroxychromen-2-one
CID 6235858
3-(2,4-dimethoxyphenyl)-7-hydroxy-8-prop-2-enylchromen-2-one
CID 71494550
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
7-hydroxy-3-(4-phenyl-1,3-thiazol-2-yl)-8-(piperidin-1-ylmethyl)chromen-2-one
CID 136752880
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
3-(2-hydroxy-5-methoxyphenyl)-7-methoxychromen-2-one
CID 156776464

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The IUPAC name of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one (CID 6235877) is 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one.
What is the SMILES notation for 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The canonical SMILES for 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is COc1ccc(OC)c(-c2cc3ccc(O)c(CN4CCCCC4)c3oc2=O)c1.
What is the InChIKey of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
The InChIKey is BISXIAKHFQZUTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO5/c1-27-16-7-9-21(28-2)17(13-16)18-12-15-6-8-20(25)19(22(15)29-23(18)26)14-24-10-4-3-5-11-24/h6-9,12-13,25H,3-5,10-11,14H2,1-2H3.
What are the key properties of 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one?
3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one has a molecular weight of 395.46 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dimethoxyphenyl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one is sourced from PubChem (CID 6235877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).