4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid

C29H32N2O4Si — CID 153280603

IUPAC4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccccc1C1=C2C=CC(=O)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C29H32N2O4Si/c1-30(2)19-12-14-23-25(17-19)36(4,5)26-18-20(32)13-15-24(26)28(23)21-9-6-7-10-22(21)29(35)31(3)16-8-11-27(33)34/h6-7,9-10,12-15,17-18H,8,11,16H2,1-5H3,(H,33,34)
InChIKeyLXTFHBMPCYEHTJ-UHFFFAOYSA-N
MW500.67 g/mol
LogP4.02
Rot. Bonds7

About 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid

4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid (PubChem CID 153280603) has the molecular formula C29H32N2O4Si and a molecular weight of 500.67 g/mol. Its IUPAC name is 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
PubChem CID153280603
Molecular FormulaC29H32N2O4Si
Molecular Weight500.67 g/mol
Exact Mass500.21
IUPAC Name4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
SMILESCN(CCCC(=O)O)C(=O)c1ccccc1C1=C2C=CC(=O)C=C2[Si](C)(C)c2cc(N(C)C)ccc21
InChIInChI=1S/C29H32N2O4Si/c1-30(2)19-12-14-23-25(17-19)36(4,5)26-18-20(32)13-15-24(26)28(23)21-9-6-7-10-22(21)29(35)31(3)16-8-11-27(33)34/h6-7,9-10,12-15,17-18H,8,11,16H2,1-5H3,(H,33,34)
InChIKeyLXTFHBMPCYEHTJ-UHFFFAOYSA-N
XLogP4.02
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.67
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid with MolForge

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Related Compounds

[7-(dimethylamino)-5,5-dimethyl-10-[2-[methyl(4-oxopentyl)carbamoyl]phenyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium;2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]-N-methyl-N-(4-oxopentyl)benzamide;[7-(dimethylamino)-10-[2-[[5-(2,5-dioxocyclopentyl)-4-oxopentyl]-methylcarbamoyl]phenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium;(2,5-dioxopyrrolidin-1-yl) 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoate
CID 158883604
N-butyl-2-(5,5-dimethyl-3-piperidin-1-ium-1-ylidene-7-piperidin-1-ylbenzo[b][1]benzosilin-10-yl)-N-methylbenzamide
CID 158964523
4-[[2-[7-(ethylamino)-3-ethylimino-2,5,5,8-tetramethylbenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid
CID 153280586
[10-(2,4-dicarboxyphenyl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71509947
[10-[4-(3-carboxypropylsulfamoyl)-2-methylphenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86270299
[10-[2-(bromomethyl)phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 123825743
[(5R)-5-[3-(carboxymethylsulfanyl)propyl]-10-(2-carboxyphenyl)-7-(dimethylamino)-5-methylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 176584936
4-[(2-chlorobenzoyl)-methylamino]butanoic acid
CID 43090074
[7-(dimethylamino)-10-[5-(ethylcarbamoyl)-2-methylphenyl]-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 160652370
[10-(2-carboxyphenyl)-7-(dimethylamino)-5,5-bis[2-[2-(2-methoxyethoxy)ethylsulfanyl]ethyl]benzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 159202315
[10-(5-carboxy-3-methylthiophen-2-yl)-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 86268699
[10-[2-carboxy-5-[2-[2-(5-chloropentoxy)ethoxy]ethylcarbamoyl]phenyl]-7-(dimethylamino)-5,5-dimethylbenzo[b][1]benzosilin-3-ylidene]-dimethylazanium
CID 71510224

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
The IUPAC name of 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid (CID 153280603) is 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid.
What is the SMILES notation for 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
The canonical SMILES for 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid is CN(CCCC(=O)O)C(=O)c1ccccc1C1=C2C=CC(=O)C=C2[Si](C)(C)c2cc(N(C)C)ccc21.
What is the InChIKey of 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
The InChIKey is LXTFHBMPCYEHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O4Si/c1-30(2)19-12-14-23-25(17-19)36(4,5)26-18-20(32)13-15-24(26)28(23)21-9-6-7-10-22(21)29(35)31(3)16-8-11-27(33)34/h6-7,9-10,12-15,17-18H,8,11,16H2,1-5H3,(H,33,34).
What are the key properties of 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid?
4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid has a molecular weight of 500.67 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[7-(dimethylamino)-5,5-dimethyl-3-oxobenzo[b][1]benzosilin-10-yl]benzoyl]-methylamino]butanoic acid is sourced from PubChem (CID 153280603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).