[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid

C26H47BN3O3+ — CID 163455750

IUPAC[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid
SMILESNCC1CCCC(C2CCN(C(=O)C3CCC4CCC(B(O)O)[N+]5(CCCC5)C4C3)CC2)C1
InChIInChI=1S/C26H47BN3O3/c28-18-19-4-3-5-22(16-19)20-10-12-29(13-11-20)26(31)23-7-6-21-8-9-25(27(32)33)30(24(21)17-23)14-1-2-15-30/h19-25,32-33H,1-18,28H2/q+1
InChIKeyMPHFKWQAEITBRS-UHFFFAOYSA-N
MW460.49 g/mol
LogP2.56
Rot. Bonds4

About [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid

[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid (PubChem CID 163455750) has the molecular formula C26H47BN3O3+ and a molecular weight of 460.49 g/mol. Its IUPAC name is [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid.

Molecular Properties

Compound Name[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid
PubChem CID163455750
Molecular FormulaC26H47BN3O3+
Molecular Weight460.49 g/mol
Exact Mass460.37
IUPAC Name[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid
SMILESNCC1CCCC(C2CCN(C(=O)C3CCC4CCC(B(O)O)[N+]5(CCCC5)C4C3)CC2)C1
InChIInChI=1S/C26H47BN3O3/c28-18-19-4-3-5-22(16-19)20-10-12-29(13-11-20)26(31)23-7-6-21-8-9-25(27(32)33)30(24(21)17-23)14-1-2-15-30/h19-25,32-33H,1-18,28H2/q+1
InChIKeyMPHFKWQAEITBRS-UHFFFAOYSA-N
XLogP2.56
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.49
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid with MolForge

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Related Compounds

[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone
CID 140646796
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-(3,4,5-trihydroxycyclohexyl)methanone
CID 140644306
[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid
CID 140644379
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 140644416
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-hydroxy-2-(1-hydroxycyclobutyl)acetamide
CID 140646753
[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid
CID 140646806
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[4-hydroxy-3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]methanone
CID 140646765
[4-(aminomethyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 55115030
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[4-[hydroxy(dimethyl)silyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methanone
CID 140644455
[4-(aminomethyl)piperidin-1-yl]-cyclobutylmethanone;hydrochloride
CID 53256357
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 75432919
[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid
CID 140644240

Frequently Asked Questions

What is the IUPAC name of [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid?
The IUPAC name of [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid (CID 163455750) is [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid.
What is the SMILES notation for [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid?
The canonical SMILES for [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid is NCC1CCCC(C2CCN(C(=O)C3CCC4CCC(B(O)O)[N+]5(CCCC5)C4C3)CC2)C1.
What is the InChIKey of [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid?
The InChIKey is MPHFKWQAEITBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H47BN3O3/c28-18-19-4-3-5-22(16-19)20-10-12-29(13-11-20)26(31)23-7-6-21-8-9-25(27(32)33)30(24(21)17-23)14-1-2-15-30/h19-25,32-33H,1-18,28H2/q+1.
What are the key properties of [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid?
[7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid has a molecular weight of 460.49 g/mol, XLogP of 2.56, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]spiro[3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ium-1,1'-azolidin-1-ium]-2-yl]boronic acid is sourced from PubChem (CID 163455750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).