[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid

C22H28BN3O3 — CID 123821598

IUPAC[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc(B(O)O)c4c3NCCC4)CC2)c1
InChIInChI=1S/C22H28BN3O3/c24-14-15-3-1-4-17(13-15)16-8-11-26(12-9-16)22(27)19-6-7-20(23(28)29)18-5-2-10-25-21(18)19/h1,3-4,6-7,13,16,25,28-29H,2,5,8-12,14,24H2
InChIKeyFIWHTKCELKPVPI-UHFFFAOYSA-N
MW393.30 g/mol
LogP1.20
Rot. Bonds4

About [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid

[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid (PubChem CID 123821598) has the molecular formula C22H28BN3O3 and a molecular weight of 393.30 g/mol. Its IUPAC name is [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid.

Molecular Properties

Compound Name[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid
PubChem CID123821598
Molecular FormulaC22H28BN3O3
Molecular Weight393.30 g/mol
Exact Mass393.22
IUPAC Name[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc(B(O)O)c4c3NCCC4)CC2)c1
InChIInChI=1S/C22H28BN3O3/c24-14-15-3-1-4-17(13-15)16-8-11-26(12-9-16)22(27)19-6-7-20(23(28)29)18-5-2-10-25-21(18)19/h1,3-4,6-7,13,16,25,28-29H,2,5,8-12,14,24H2
InChIKeyFIWHTKCELKPVPI-UHFFFAOYSA-N
XLogP1.20
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.30
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(1-cyclohexyl-5-methyl-3,4-dihydro-2H-quinolin-8-yl)methanone
CID 123888221
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-ethylphenyl)methanone
CID 22265908
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]spiro[2,3-dihydro-1H-quinoline-4,1'-cycloundecane]-3-yl]boronic acid
CID 163578453
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2,5-dimethylfuran-3-yl)methanone
CID 23587301
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(2-methylsulfanylphenyl)methanone
CID 23587319
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-3-yl]boronic acid
CID 90207011

Frequently Asked Questions

What is the IUPAC name of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid?
The IUPAC name of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid (CID 123821598) is [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid.
What is the SMILES notation for [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid?
The canonical SMILES for [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid is NCc1cccc(C2CCN(C(=O)c3ccc(B(O)O)c4c3NCCC4)CC2)c1.
What is the InChIKey of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid?
The InChIKey is FIWHTKCELKPVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28BN3O3/c24-14-15-3-1-4-17(13-15)16-8-11-26(12-9-16)22(27)19-6-7-20(23(28)29)18-5-2-10-25-21(18)19/h1,3-4,6-7,13,16,25,28-29H,2,5,8-12,14,24H2.
What are the key properties of [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid?
[8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid has a molecular weight of 393.30 g/mol, XLogP of 1.20, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-1,2,3,4-tetrahydroquinolin-5-yl]boronic acid is sourced from PubChem (CID 123821598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).