7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one

C26H31N3O4 — CID 71702474

IUPAC7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1C
InChIInChI=1S/C26H31N3O4/c1-18-21-7-9-23(32-3)19(2)25(21)33-26(31)22(18)8-10-24(30)29-16-14-28(15-17-29)13-11-20-6-4-5-12-27-20/h4-7,9,12H,8,10-11,13-17H2,1-3H3
InChIKeyPSVRFURHTZLXJM-UHFFFAOYSA-N
MW449.55 g/mol
LogP3.13
Rot. Bonds7

About 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one

7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one (PubChem CID 71702474) has the molecular formula C26H31N3O4 and a molecular weight of 449.55 g/mol. Its IUPAC name is 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one
PubChem CID71702474
Molecular FormulaC26H31N3O4
Molecular Weight449.55 g/mol
Exact Mass449.23
IUPAC Name7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one
SMILESCOc1ccc2c(C)c(CCC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1C
InChIInChI=1S/C26H31N3O4/c1-18-21-7-9-23(32-3)19(2)25(21)33-26(31)22(18)8-10-24(30)29-16-14-28(15-17-29)13-11-20-6-4-5-12-27-20/h4-7,9,12H,8,10-11,13-17H2,1-3H3
InChIKeyPSVRFURHTZLXJM-UHFFFAOYSA-N
XLogP3.13
TPSA75.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one with MolForge

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Related Compounds

7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
CID 4912655
2-(4-methoxyphenyl)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984539
2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013544
3-phenyl-1-[4-(2-pyridin-2-ylethyl)-1,4-diazepan-1-yl]propan-1-one
CID 71923297
2-[3-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 71708267
3-(2-methoxyphenyl)-1-[4-[2-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl]piperazin-1-yl]propan-1-one
CID 110395785
2-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)-N-(2-morpholin-4-ylethyl)acetamide
CID 4974013
ethyl 4-(3-pyridin-2-ylpropanoyl)piperazine-1-carboxylate
CID 110389199
6,7-dimethyl-2-[4-(2-pyridin-2-ylethyl)piperazine-1-carbonyl]chromen-4-one
CID 39835663
(5-bromo-3-methyl-1-benzofuran-2-yl)-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]methanone;hydrochloride
CID 52985233
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650
2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013540

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one?
The IUPAC name of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one (CID 71702474) is 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one is COc1ccc2c(C)c(CCC(=O)N3CCN(CCc4ccccn4)CC3)c(=O)oc2c1C.
What is the InChIKey of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one?
The InChIKey is PSVRFURHTZLXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O4/c1-18-21-7-9-23(32-3)19(2)25(21)33-26(31)22(18)8-10-24(30)29-16-14-28(15-17-29)13-11-20-6-4-5-12-27-20/h4-7,9,12H,8,10-11,13-17H2,1-3H3.
What are the key properties of 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one?
7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one has a molecular weight of 449.55 g/mol, XLogP of 3.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4,8-dimethyl-3-[3-oxo-3-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]propyl]chromen-2-one is sourced from PubChem (CID 71702474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).