[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid

C27H29BN2O4 — CID 90368347

IUPAC[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
SMILESCNCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2
InChIInChI=1S/C27H29BN2O4/c1-29-17-19-8-9-25-24(14-19)27(18-34-25)10-12-30(13-11-27)26(31)22-6-2-4-20(15-22)21-5-3-7-23(16-21)28(32)33/h2-9,14-16,29,32-33H,10-13,17-18H2,1H3
InChIKeyXEODDTGYPVJLRC-UHFFFAOYSA-N
MW456.35 g/mol
LogP2.32
Rot. Bonds5

About [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid

[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid (PubChem CID 90368347) has the molecular formula C27H29BN2O4 and a molecular weight of 456.35 g/mol. Its IUPAC name is [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
PubChem CID90368347
Molecular FormulaC27H29BN2O4
Molecular Weight456.35 g/mol
Exact Mass456.22
IUPAC Name[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid
SMILESCNCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2
InChIInChI=1S/C27H29BN2O4/c1-29-17-19-8-9-25-24(14-19)27(18-34-25)10-12-30(13-11-27)26(31)22-6-2-4-20(15-22)21-5-3-7-23(16-21)28(32)33/h2-9,14-16,29,32-33H,10-13,17-18H2,1H3
InChIKeyXEODDTGYPVJLRC-UHFFFAOYSA-N
XLogP2.32
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1'-[3-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]methylcarbamic acid
CID 90271179
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-chloro-3-methylphenyl)methanone
CID 42623928
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(5-phenylfuran-2-yl)methanone
CID 42623696
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-methylsulfonylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-naphthalen-2-ylmethanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 157324305
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-chloro-4-methoxyphenyl)methanone
CID 42623931
tert-butyl 3-[1'-[3-[2-(dimethylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]benzoyl]spiro[2H-1-benzofuran-3,4'-piperidine]-5-yl]propanoate
CID 160655837
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-fluorophenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromo-4-methoxyphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(4-bromo-3-methylphenyl)methanone;[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-(3-bromophenyl)methanone
CID 158843423
[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-[5-(3,5-difluorophenyl)furan-2-yl]methanone
CID 68739652
[(E)-2-[5-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-2-methylsulfanylthiophen-3-yl]ethenyl]boronic acid
CID 88851672
[2-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]-7H-indol-4-yl]boronic acid
CID 67115148
1-[5-(aminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-yl]-3-(2-fluorophenyl)prop-2-en-1-one
CID 67280239
[3-(4-oxopiperidine-1-carbonyl)phenyl]boronic acid
CID 44886949

Frequently Asked Questions

What is the IUPAC name of [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid?
The IUPAC name of [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid (CID 90368347) is [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid.
What is the SMILES notation for [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid?
The canonical SMILES for [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid is CNCc1ccc2c(c1)C1(CCN(C(=O)c3cccc(-c4cccc(B(O)O)c4)c3)CC1)CO2.
What is the InChIKey of [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid?
The InChIKey is XEODDTGYPVJLRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29BN2O4/c1-29-17-19-8-9-25-24(14-19)27(18-34-25)10-12-30(13-11-27)26(31)22-6-2-4-20(15-22)21-5-3-7-23(16-21)28(32)33/h2-9,14-16,29,32-33H,10-13,17-18H2,1H3.
What are the key properties of [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid?
[3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid has a molecular weight of 456.35 g/mol, XLogP of 2.32, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-[5-(methylaminomethyl)spiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl]phenyl]phenyl]boronic acid is sourced from PubChem (CID 90368347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).