3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium

C25H33N2O4+ — CID 7096664

IUPAC3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium
SMILESCc1c(CCC(=O)NCCC[NH+](C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C25H32N2O4/c1-15-17(10-11-22(28)26-12-7-13-27(3)4)25(29)31-23-16(2)24-20(14-19(15)23)18-8-5-6-9-21(18)30-24/h14H,5-13H2,1-4H3,(H,26,28)/p+1
InChIKeyXLXUOJXUPBADJR-UHFFFAOYSA-O
MW425.55 g/mol
LogP2.62
Rot. Bonds7

About 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium

3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium (PubChem CID 7096664) has the molecular formula C25H33N2O4+ and a molecular weight of 425.55 g/mol. Its IUPAC name is 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium
PubChem CID7096664
Molecular FormulaC25H33N2O4+
Molecular Weight425.55 g/mol
Exact Mass425.24
IUPAC Name3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium
SMILESCc1c(CCC(=O)NCCC[NH+](C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4
InChIInChI=1S/C25H32N2O4/c1-15-17(10-11-22(28)26-12-7-13-27(3)4)25(29)31-23-16(2)24-20(14-19(15)23)18-8-5-6-9-21(18)30-24/h14H,5-13H2,1-4H3,(H,26,28)/p+1
InChIKeyXLXUOJXUPBADJR-UHFFFAOYSA-O
XLogP2.62
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-(3-methoxypropyl)-3-(4-methyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanamide
CID 4869784
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
N-(oxolan-2-ylmethyl)-3-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 43912877
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
N-[(4-fluorophenyl)methyl]-3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanamide
CID 23606081
2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 71584254
dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
CID 7582662
3-[[3-benzylsulfanyl-2-[[2-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)acetyl]amino]propanoyl]amino]propanoic acid
CID 73399959

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium?
The IUPAC name of 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) is 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium.
What is the SMILES notation for 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium?
The canonical SMILES for 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium is Cc1c(CCC(=O)NCCC[NH+](C)C)c(=O)oc2c(C)c3oc4c(c3cc12)CCCC4.
What is the InChIKey of 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium?
The InChIKey is XLXUOJXUPBADJR-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H32N2O4/c1-15-17(10-11-22(28)26-12-7-13-27(3)4)25(29)31-23-16(2)24-20(14-19(15)23)18-8-5-6-9-21(18)30-24/h14H,5-13H2,1-4H3,(H,26,28)/p+1.
What are the key properties of 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium?
3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium has a molecular weight of 425.55 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,11-dimethyl-2-oxo-6,7,8,9-tetrahydro-[1]benzofuro[3,2-g]chromen-3-yl)propanoylamino]propyl-dimethylazanium is sourced from PubChem (CID 7096664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).