[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid

C22H24BN3O3 — CID 90206990

IUPAC[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc4cc(B(O)O)ccc4n3)CC2)c1
InChIInChI=1S/C22H24BN3O3/c24-14-15-2-1-3-17(12-15)16-8-10-26(11-9-16)22(27)21-6-4-18-13-19(23(28)29)5-7-20(18)25-21/h1-7,12-13,16,28-29H,8-11,14,24H2
InChIKeyRHJAZQAZIVNHKX-UHFFFAOYSA-N
MW389.26 g/mol
LogP1.39
Rot. Bonds4

About [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid

[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid (PubChem CID 90206990) has the molecular formula C22H24BN3O3 and a molecular weight of 389.26 g/mol. Its IUPAC name is [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid.

Molecular Properties

Compound Name[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
PubChem CID90206990
Molecular FormulaC22H24BN3O3
Molecular Weight389.26 g/mol
Exact Mass389.19
IUPAC Name[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc4cc(B(O)O)ccc4n3)CC2)c1
InChIInChI=1S/C22H24BN3O3/c24-14-15-2-1-3-17(12-15)16-8-10-26(11-9-16)22(27)21-6-4-18-13-19(23(28)29)5-7-20(18)25-21/h1-7,12-13,16,28-29H,8-11,14,24H2
InChIKeyRHJAZQAZIVNHKX-UHFFFAOYSA-N
XLogP1.39
TPSA99.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 51.39
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

[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
CID 90207008
[4-[2-[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-2-oxoethyl]phenyl]boronic acid
CID 67115113
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-3-yl]boronic acid
CID 90207011
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(thiadiazol-4-yl)methanone
CID 23587399
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[5-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-7H-indol-2-yl]boronic acid
CID 67115206
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxynaphthalen-2-yl)methanone
CID 23587338
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570

Frequently Asked Questions

What is the IUPAC name of [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid?
The IUPAC name of [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid (CID 90206990) is [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid.
What is the SMILES notation for [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid?
The canonical SMILES for [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid is NCc1cccc(C2CCN(C(=O)c3ccc4cc(B(O)O)ccc4n3)CC2)c1.
What is the InChIKey of [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid?
The InChIKey is RHJAZQAZIVNHKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN3O3/c24-14-15-2-1-3-17(12-15)16-8-10-26(11-9-16)22(27)21-6-4-18-13-19(23(28)29)5-7-20(18)25-21/h1-7,12-13,16,28-29H,8-11,14,24H2.
What are the key properties of [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid?
[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid has a molecular weight of 389.26 g/mol, XLogP of 1.39, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid is sourced from PubChem (CID 90206990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).