N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide

C37H37BN2O9 — CID 133080665

IUPACN-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OC2=CC(=O)C=CC2C32OC(=O)c3cc(C(=O)NCCCCCCN4C(=O)C=CC4=O)ccc32)OC1(C)C
InChIInChI=1S/C37H37BN2O9/c1-35(2)36(3,4)49-38(48-35)23-10-13-27-29(20-23)46-30-21-24(41)11-14-28(30)37(27)26-12-9-22(19-25(26)34(45)47-37)33(44)39-17-7-5-6-8-18-40-31(42)15-16-32(40)43/h9-16,19-21,28H,5-8,17-18H2,1-4H3,(H,39,44)
InChIKeyXNTFFVXZFUHLLG-UHFFFAOYSA-N
MW664.52 g/mol
LogP3.65
Rot. Bonds9

About N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide

N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide (PubChem CID 133080665) has the molecular formula C37H37BN2O9 and a molecular weight of 664.52 g/mol. Its IUPAC name is N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide.

Molecular Properties

Compound NameN-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide
PubChem CID133080665
Molecular FormulaC37H37BN2O9
Molecular Weight664.52 g/mol
Exact Mass664.26
IUPAC NameN-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide
SMILESCC1(C)OB(c2ccc3c(c2)OC2=CC(=O)C=CC2C32OC(=O)c3cc(C(=O)NCCCCCCN4C(=O)C=CC4=O)ccc32)OC1(C)C
InChIInChI=1S/C37H37BN2O9/c1-35(2)36(3,4)49-38(48-35)23-10-13-27-29(20-23)46-30-21-24(41)11-14-28(30)37(27)26-12-9-22(19-25(26)34(45)47-37)33(44)39-17-7-5-6-8-18-40-31(42)15-16-32(40)43/h9-16,19-21,28H,5-8,17-18H2,1-4H3,(H,39,44)
InChIKeyXNTFFVXZFUHLLG-UHFFFAOYSA-N
XLogP3.65
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.52
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide with MolForge

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Related Compounds

N-(6-hydroxyhexyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 46738029
(3R,9'aS)-6'-hydroxy-6-nitrospiro[2-benzofuran-3,9'-9aH-xanthene]-1,3'-dione
CID 40649136
N-[3-(dimethylamino)propyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 2769538
3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[3-[[3'-hydroxy-1-oxo-6'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-3,9'-xanthene]-5-yl]amino]-3-oxopropoxy]ethoxy]ethyl]propanamide
CID 153386916
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[3-[2,4,6-trioxo-5-[3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]propyl]-1,3-diazinan-5-yl]propyl]benzamide
CID 177406809
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
(2S)-2-amino-6-[(3',6'-dihydroxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-carbonyl)amino]hexanoyl iodide
CID 88883607
N-butyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxamide
CID 171396835
N-(5-aminopentyl)-3',6'-dihydroxy-1-oxospiro[2-benzofuran-3,9'-xanthene]-5-carboxamide
CID 155291841
1,1-dimethyl-3-oxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-benzofuran-5-carboxamide
CID 166260838
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
N-(1-methylcyclopropyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 176730928

Frequently Asked Questions

What is the IUPAC name of N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide?
The IUPAC name of N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide (CID 133080665) is N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide.
What is the SMILES notation for N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide?
The canonical SMILES for N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide is CC1(C)OB(c2ccc3c(c2)OC2=CC(=O)C=CC2C32OC(=O)c3cc(C(=O)NCCCCCCN4C(=O)C=CC4=O)ccc32)OC1(C)C.
What is the InChIKey of N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide?
The InChIKey is XNTFFVXZFUHLLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37BN2O9/c1-35(2)36(3,4)49-38(48-35)23-10-13-27-29(20-23)46-30-21-24(41)11-14-28(30)37(27)26-12-9-22(19-25(26)34(45)47-37)33(44)39-17-7-5-6-8-18-40-31(42)15-16-32(40)43/h9-16,19-21,28H,5-8,17-18H2,1-4H3,(H,39,44).
What are the key properties of N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide?
N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide has a molecular weight of 664.52 g/mol, XLogP of 3.65, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2,5-dioxopyrrol-1-yl)hexyl]-3,6'-dioxo-3'-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[2-benzofuran-1,9'-8aH-xanthene]-5-carboxamide is sourced from PubChem (CID 133080665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).