3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one

C26H26N2O4 — CID 4968105

IUPAC3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
SMILESCc1coc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c3cc12
InChIInChI=1S/C26H26N2O4/c1-17-16-31-23-15-24-22(14-21(17)23)18(2)20(26(30)32-24)8-9-25(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3
InChIKeyFPACYIABRBTKAN-UHFFFAOYSA-N
MW430.50 g/mol
LogP4.44
Rot. Bonds4

About 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one

3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one (PubChem CID 4968105) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
PubChem CID4968105
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Name3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one
SMILESCc1coc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c3cc12
InChIInChI=1S/C26H26N2O4/c1-17-16-31-23-15-24-22(14-21(17)23)18(2)20(26(30)32-24)8-9-25(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3
InChIKeyFPACYIABRBTKAN-UHFFFAOYSA-N
XLogP4.44
TPSA66.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one with MolForge

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Related Compounds

1-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]piperidine-2-carboxylic acid
CID 3840295
3,5-dimethyl-6-(2-oxo-2-pyrrolidin-1-ylethyl)furo[3,2-g]chromen-7-one
CID 4914333
7-methoxy-4,8-dimethyl-3-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]chromen-2-one
CID 4912655
(9R)-11-[3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665241
7-methoxy-4-methyl-3-[3-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propyl]chromen-2-one
CID 38028067
3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-7-methoxy-4-methylchromen-2-one
CID 4902462
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(3-hydroxypropyl)propanamide
CID 4967067
N-[(2R)-butan-2-yl]-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 907318
N-butan-2-yl-3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 3603489
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-(2-morpholin-4-ium-4-ylethyl)propanamide
CID 7094585
N-[4-methyl-2-oxo-3-[2-(4-phenylpiperazin-1-yl)ethyl]chromen-7-yl]-4-phenylpiperazine-1-carboxamide
CID 154147659
3-(3,5-dimethyl-7-oxofuro[3,2-g]chromen-6-yl)-N-[(3-methoxyphenyl)methyl]propanamide
CID 4837736

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one?
The IUPAC name of 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one (CID 4968105) is 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one?
The canonical SMILES for 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one is Cc1coc2cc3oc(=O)c(CCC(=O)N4CCN(c5ccccc5)CC4)c(C)c3cc12.
What is the InChIKey of 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one?
The InChIKey is FPACYIABRBTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-17-16-31-23-15-24-22(14-21(17)23)18(2)20(26(30)32-24)8-9-25(29)28-12-10-27(11-13-28)19-6-4-3-5-7-19/h3-7,14-16H,8-13H2,1-2H3.
What are the key properties of 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one?
3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one has a molecular weight of 430.50 g/mol, XLogP of 4.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-6-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 4968105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).