3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane

C41H54BN3O3 — CID 123408258

IUPAC3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESCC1(C)OB(c2ccc(-c3ccc(C4=NC(C5NC6CCC5C6)NC4)c4c3CC3(CCOCC3)C4)c3c2CC2(CCCC2)C3)OC1(C)C
InChIInChI=1S/C41H54BN3O3/c1-38(2)39(3,4)48-42(47-38)34-12-11-28(31-21-40(23-33(31)34)13-5-6-14-40)27-9-10-29(32-22-41(20-30(27)32)15-17-46-18-16-41)35-24-43-37(45-35)36-25-7-8-26(19-25)44-36/h9-12,25-26,36-37,43-44H,5-8,13-24H2,1-4H3
InChIKeyQOIXURIJZLFPRJ-UHFFFAOYSA-N
MW647.71 g/mol
LogP6.07
Rot. Bonds4

About 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane

3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane (PubChem CID 123408258) has the molecular formula C41H54BN3O3 and a molecular weight of 647.71 g/mol. Its IUPAC name is 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
PubChem CID123408258
Molecular FormulaC41H54BN3O3
Molecular Weight647.71 g/mol
Exact Mass647.43
IUPAC Name3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane
SMILESCC1(C)OB(c2ccc(-c3ccc(C4=NC(C5NC6CCC5C6)NC4)c4c3CC3(CCOCC3)C4)c3c2CC2(CCCC2)C3)OC1(C)C
InChIInChI=1S/C41H54BN3O3/c1-38(2)39(3,4)48-42(47-38)34-12-11-28(31-21-40(23-33(31)34)13-5-6-14-40)27-9-10-29(32-22-41(20-30(27)32)15-17-46-18-16-41)35-24-43-37(45-35)36-25-7-8-26(19-25)44-36/h9-12,25-26,36-37,43-44H,5-8,13-24H2,1-4H3
InChIKeyQOIXURIJZLFPRJ-UHFFFAOYSA-N
XLogP6.07
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.71
LogP ≤ 56.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
The IUPAC name of 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane (CID 123408258) is 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane.
What is the SMILES notation for 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
The canonical SMILES for 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane is CC1(C)OB(c2ccc(-c3ccc(C4=NC(C5NC6CCC5C6)NC4)c4c3CC3(CCOCC3)C4)c3c2CC2(CCCC2)C3)OC1(C)C.
What is the InChIKey of 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
The InChIKey is QOIXURIJZLFPRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54BN3O3/c1-38(2)39(3,4)48-42(47-38)34-12-11-28(31-21-40(23-33(31)34)13-5-6-14-40)27-9-10-29(32-22-41(20-30(27)32)15-17-46-18-16-41)35-24-43-37(45-35)36-25-7-8-26(19-25)44-36/h9-12,25-26,36-37,43-44H,5-8,13-24H2,1-4H3.
What are the key properties of 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane?
3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane has a molecular weight of 647.71 g/mol, XLogP of 6.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[7-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,3-dihydroindene-2,1'-cyclopentane]-4-yl]spiro[1,3-dihydroindene-2,4'-oxane]-4-yl]-2,5-dihydro-1H-imidazol-2-yl]-2-azabicyclo[2.2.1]heptane is sourced from PubChem (CID 123408258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).