3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one

C24H27NO5 — CID 7204977

IUPAC3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(CN4CCC[C@@H](C)C4)c3oc2=O)cc1OC
InChIInChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-6-17-11-18(24(27)30-23(17)19)16-7-9-21(28-2)22(12-16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/t15-/m1/s1
InChIKeyPTGPSLGKLLBYRZ-OAHLLOKOSA-N
MW409.48 g/mol
LogP4.41
Rot. Bonds5

About 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one (PubChem CID 7204977) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
PubChem CID7204977
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(O)c(CN4CCC[C@@H](C)C4)c3oc2=O)cc1OC
InChIInChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-6-17-11-18(24(27)30-23(17)19)16-7-9-21(28-2)22(12-16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/t15-/m1/s1
InChIKeyPTGPSLGKLLBYRZ-OAHLLOKOSA-N
XLogP4.41
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.41
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-(piperidin-1-ylmethyl)chromen-2-one
CID 6235877
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
7-hydroxy-3-(4-methoxyphenyl)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346016
2-[(3,4-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 7197871
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
7-hydroxy-3-(2-methoxyphenyl)-2-methyl-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 6346012
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
CID 45371422
7-hydroxy-3-(4-methoxyphenoxy)-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-4-one
CID 7542252
(2E)-2-[(2,5-dimethoxyphenyl)methylidene]-6-hydroxy-7-[[(3R)-3-methylpiperidin-1-yl]methyl]-1-benzofuran-3-one
CID 93155640
ethyl 1-[[3-(3,4-dimethoxyphenyl)-7-hydroxy-4-oxo-2-(trifluoromethyl)chromen-8-yl]methyl]piperidine-3-carboxylate
CID 110275930

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one (CID 7204977) is 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one is COc1ccc(-c2cc3ccc(O)c(CN4CCC[C@@H](C)C4)c3oc2=O)cc1OC.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
The InChIKey is PTGPSLGKLLBYRZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H27NO5/c1-15-5-4-10-25(13-15)14-19-20(26)8-6-17-11-18(24(27)30-23(17)19)16-7-9-21(28-2)22(12-16)29-3/h6-9,11-12,15,26H,4-5,10,13-14H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one?
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one has a molecular weight of 409.48 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one is sourced from PubChem (CID 7204977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).