[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid

C22H24BN3O3 — CID 90207008

IUPAC[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc4ccc(B(O)O)nc4c3)CC2)c1
InChIInChI=1S/C22H24BN3O3/c24-14-15-2-1-3-18(12-15)16-8-10-26(11-9-16)22(27)19-5-4-17-6-7-21(23(28)29)25-20(17)13-19/h1-7,12-13,16,28-29H,8-11,14,24H2
InChIKeyOIKDSZRKBARNOE-UHFFFAOYSA-N
MW389.26 g/mol
LogP1.39
Rot. Bonds4

About [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid

[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid (PubChem CID 90207008) has the molecular formula C22H24BN3O3 and a molecular weight of 389.26 g/mol. Its IUPAC name is [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid.

Molecular Properties

Compound Name[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
PubChem CID90207008
Molecular FormulaC22H24BN3O3
Molecular Weight389.26 g/mol
Exact Mass389.19
IUPAC Name[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid
SMILESNCc1cccc(C2CCN(C(=O)c3ccc4ccc(B(O)O)nc4c3)CC2)c1
InChIInChI=1S/C22H24BN3O3/c24-14-15-2-1-3-18(12-15)16-8-10-26(11-9-16)22(27)19-5-4-17-6-7-21(23(28)29)25-20(17)13-19/h1-7,12-13,16,28-29H,8-11,14,24H2
InChIKeyOIKDSZRKBARNOE-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]naphthalen-1-yl]boronic acid
CID 90206946
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[7-[hydroxy(dimethyl)silyl]naphthalen-2-yl]methanone
CID 90213570
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-fluorophenyl)methanone
CID 23587358
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-hydroxyphenyl)methanone
CID 23587339
[2-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-6-yl]boronic acid
CID 90206990
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(3-benzylphenyl)methanone
CID 139986726
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-(4-methoxy-3-nitrophenyl)methanone
CID 23587361
2-[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]phenyl]-1-(4-hydroxyphenyl)ethanone
CID 22266044
4-[3-(aminomethyl)phenyl]piperidine-1-carboxylic acid
CID 22266122
[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
[2-[[3-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]-N-methylanilino]methyl]phenyl]boronic acid
CID 71005450

Frequently Asked Questions

What is the IUPAC name of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid?
The IUPAC name of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid (CID 90207008) is [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid.
What is the SMILES notation for [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid?
The canonical SMILES for [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid is NCc1cccc(C2CCN(C(=O)c3ccc4ccc(B(O)O)nc4c3)CC2)c1.
What is the InChIKey of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid?
The InChIKey is OIKDSZRKBARNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BN3O3/c24-14-15-2-1-3-18(12-15)16-8-10-26(11-9-16)22(27)19-5-4-17-6-7-21(23(28)29)25-20(17)13-19/h1-7,12-13,16,28-29H,8-11,14,24H2.
What are the key properties of [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid?
[7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-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 [7-[4-[3-(aminomethyl)phenyl]piperidine-1-carbonyl]quinolin-2-yl]boronic acid is sourced from PubChem (CID 90207008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).