2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one

C23H27NO4 — CID 4914261

IUPAC2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIInChI=1S/C23H27NO4/c1-13-16(4)27-21-15(3)22-19(12-18(13)21)14(2)17(23(26)28-22)8-9-20(25)24-10-6-5-7-11-24/h12H,5-11H2,1-4H3
InChIKeyDTQMGIBSMKECAI-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.72
Rot. Bonds3

About 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one

2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one (PubChem CID 4914261) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one
PubChem CID4914261
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one
SMILESCc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
InChIInChI=1S/C23H27NO4/c1-13-16(4)27-21-15(3)22-19(12-18(13)21)14(2)17(23(26)28-22)8-9-20(25)24-10-6-5-7-11-24/h12H,5-11H2,1-4H3
InChIKeyDTQMGIBSMKECAI-UHFFFAOYSA-N
XLogP4.72
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,5,9-tetramethyl-6-(3-morpholin-4-yl-3-oxopropyl)furo[3,2-g]chromen-7-one
CID 4914262
4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
CID 52905204
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
11-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73256691
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
(2S)-2-[3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoylamino]propanoic acid
CID 6851181
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
4-ethyl-7-hydroxy-6-methyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)chromene-8-carbaldehyde
CID 158803043
(3R)-1-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylic acid
CID 40854959
N-(2-hydroxy-1-phenylethyl)-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 123132741
(1S,2R,9R)-11-[3-(2,5,9-trimethyl-7-oxo-3-phenylfuro[3,2-g]chromen-6-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 125429035

Frequently Asked Questions

What is the IUPAC name of 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one?
The IUPAC name of 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one (CID 4914261) is 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one.
What is the SMILES notation for 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one?
The canonical SMILES for 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one is Cc1oc2c(C)c3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C.
What is the InChIKey of 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one?
The InChIKey is DTQMGIBSMKECAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-13-16(4)27-21-15(3)22-19(12-18(13)21)14(2)17(23(26)28-22)8-9-20(25)24-10-6-5-7-11-24/h12H,5-11H2,1-4H3.
What are the key properties of 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one?
2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one has a molecular weight of 381.47 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,9-tetramethyl-6-(3-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one is sourced from PubChem (CID 4914261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).