2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine

C33H44BN3O2 — CID 123441729

IUPAC2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
SMILESCC1(C)OB(c2ccc(-c3ccc(C4=NC(C5CCCCN5)NC4)cc3)c3c2CCC32CCCC2)OC1(C)C
InChIInChI=1S/C33H44BN3O2/c1-31(2)32(3,4)39-34(38-31)26-15-14-24(29-25(26)16-19-33(29)17-6-7-18-33)22-10-12-23(13-11-22)28-21-36-30(37-28)27-9-5-8-20-35-27/h10-15,27,30,35-36H,5-9,16-21H2,1-4H3
InChIKeyYUUYIZIYTUNMBS-UHFFFAOYSA-N
MW525.55 g/mol
LogP5.27
Rot. Bonds4

About 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine

2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine (PubChem CID 123441729) has the molecular formula C33H44BN3O2 and a molecular weight of 525.55 g/mol. Its IUPAC name is 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine.

Molecular Properties

Compound Name2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
PubChem CID123441729
Molecular FormulaC33H44BN3O2
Molecular Weight525.55 g/mol
Exact Mass525.35
IUPAC Name2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine
SMILESCC1(C)OB(c2ccc(-c3ccc(C4=NC(C5CCCCN5)NC4)cc3)c3c2CCC32CCCC2)OC1(C)C
InChIInChI=1S/C33H44BN3O2/c1-31(2)32(3,4)39-34(38-31)26-15-14-24(29-25(26)16-19-33(29)17-6-7-18-33)22-10-12-23(13-11-22)28-21-36-30(37-28)27-9-5-8-20-35-27/h10-15,27,30,35-36H,5-9,16-21H2,1-4H3
InChIKeyYUUYIZIYTUNMBS-UHFFFAOYSA-N
XLogP5.27
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.55
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-methylpyrrolidin-2-yl)-4-[7-[4-[2-(4-methylpyrrolidin-2-yl)-2,5-dihydro-1H-imidazol-4-yl]phenyl]spiro[2,3-dihydroindene-1,1'-cyclopentane]-4-yl]-2,5-dihydro-1H-imidazole
CID 123365227
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
5-methyl-2-(4-methylpyrrolidin-2-yl)-6-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-4,5-dihydro-3H-azepine
CID 123967415
N'-[2-[2-(2-aminoethylamino)ethyl-[2-[2-[bis(2-aminoethyl)amino]ethylamino]ethyl]amino]ethyl]-N'-[2-[2-aminoethyl-[2-[[9,9-dipropyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]methylideneamino]ethyl]amino]ethyl]pentane-1,5-diamine
CID 160400690

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
The IUPAC name of 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine (CID 123441729) is 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine.
What is the SMILES notation for 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
The canonical SMILES for 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine is CC1(C)OB(c2ccc(-c3ccc(C4=NC(C5CCCCN5)NC4)cc3)c3c2CCC32CCCC2)OC1(C)C.
What is the InChIKey of 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
The InChIKey is YUUYIZIYTUNMBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44BN3O2/c1-31(2)32(3,4)39-34(38-31)26-15-14-24(29-25(26)16-19-33(29)17-6-7-18-33)22-10-12-23(13-11-22)28-21-36-30(37-28)27-9-5-8-20-35-27/h10-15,27,30,35-36H,5-9,16-21H2,1-4H3.
What are the key properties of 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine?
2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine has a molecular weight of 525.55 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)spiro[1,2-dihydroindene-3,1'-cyclopentane]-4-yl]phenyl]-2,5-dihydro-1H-imidazol-2-yl]piperidine is sourced from PubChem (CID 123441729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).