4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one

C24H27NO4 — CID 52905204

IUPAC4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
SMILESCc1c(CCC(=O)N2CCCC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C24H27NO4/c1-14-16(9-10-21(26)25-11-5-6-12-25)24(27)29-22-15(2)23-19(13-18(14)22)17-7-3-4-8-20(17)28-23/h13H,3-12H2,1-2H3
InChIKeyBRILKUNDUMSPQQ-UHFFFAOYSA-N
MW393.48 g/mol
LogP4.59
Rot. Bonds3

About 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one

4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one (PubChem CID 52905204) has the molecular formula C24H27NO4 and a molecular weight of 393.48 g/mol. Its IUPAC name is 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one.

Molecular Properties

Compound Name4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
PubChem CID52905204
Molecular FormulaC24H27NO4
Molecular Weight393.48 g/mol
Exact Mass393.19
IUPAC Name4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one
SMILESCc1c(CCC(=O)N2CCCC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C24H27NO4/c1-14-16(9-10-21(26)25-11-5-6-12-25)24(27)29-22-15(2)23-19(13-18(14)22)17-7-3-4-8-20(17)28-23/h13H,3-12H2,1-2H3
InChIKeyBRILKUNDUMSPQQ-UHFFFAOYSA-N
XLogP4.59
TPSA63.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 54.59
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-oxo-3-piperidin-1-ylpropyl)furo[3,2-g]chromen-7-one
CID 4914261
2,3,5,9-tetramethyl-6-(3-morpholin-4-yl-3-oxopropyl)furo[3,2-g]chromen-7-one
CID 4914262
3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium
CID 7096664
1-[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 3824446
methyl 2-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]-4-methylsulfanylbutanoate
CID 163089197
(2S)-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoic acid
CID 6851189
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-(3-methoxypropyl)acetamide
CID 4967955
7-methoxy-4-methyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)chromen-2-one
CID 4914201
2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]-4-methylpentanoic acid
CID 3832640
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]acetamide
CID 40899779
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
ethyl (3S)-1-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoyl]piperidine-3-carboxylate
CID 41091411

Frequently Asked Questions

What is the IUPAC name of 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
The IUPAC name of 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) is 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one.
What is the SMILES notation for 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
The canonical SMILES for 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one is Cc1c(CCC(=O)N2CCCC2)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4.
What is the InChIKey of 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
The InChIKey is BRILKUNDUMSPQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO4/c1-14-16(9-10-21(26)25-11-5-6-12-25)24(27)29-22-15(2)23-19(13-18(14)22)17-7-3-4-8-20(17)28-23/h13H,3-12H2,1-2H3.
What are the key properties of 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one?
4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one has a molecular weight of 393.48 g/mol, XLogP of 4.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,11-dimethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-2-one is sourced from PubChem (CID 52905204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).