[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid

C22H40BN3O3 — CID 140646806

IUPAC[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid
SMILESNCC1CCCC(C2CCN(C(=O)C3CCNC4CCCC(B(O)O)C43)CC2)C1
InChIInChI=1S/C22H40BN3O3/c24-14-15-3-1-4-17(13-15)16-8-11-26(12-9-16)22(27)18-7-10-25-20-6-2-5-19(21(18)20)23(28)29/h15-21,25,28-29H,1-14,24H2
InChIKeyUXRLIDHQTVJEHZ-UHFFFAOYSA-N
MW405.39 g/mol
LogP1.61
Rot. Bonds4

About [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid

[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid (PubChem CID 140646806) has the molecular formula C22H40BN3O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid.

Molecular Properties

Compound Name[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid
PubChem CID140646806
Molecular FormulaC22H40BN3O3
Molecular Weight405.39 g/mol
Exact Mass405.32
IUPAC Name[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid
SMILESNCC1CCCC(C2CCN(C(=O)C3CCNC4CCCC(B(O)O)C43)CC2)C1
InChIInChI=1S/C22H40BN3O3/c24-14-15-3-1-4-17(13-15)16-8-11-26(12-9-16)22(27)18-7-10-25-20-6-2-5-19(21(18)20)23(28)29/h15-21,25,28-29H,1-14,24H2
InChIKeyUXRLIDHQTVJEHZ-UHFFFAOYSA-N
XLogP1.61
TPSA98.82 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid with MolForge

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Related Compounds

[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
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-(3,4,5-trihydroxycyclohexyl)methanone
CID 140644306
[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]-[4-[hydroxy(dimethyl)silyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl]methanone
CID 140644455
[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
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone
CID 140644467
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-hydroxy-2-(1-hydroxycyclobutyl)acetamide
CID 140646753
(3-piperidin-4-ylcyclohexyl)methanamine
CID 83404023
[2-[[[1-[3-(aminomethyl)cyclohexanecarbonyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]boronic acid
CID 140644240
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[4-hydroxy-3-(2-hydroxypropan-2-yl)-5-methylcyclohexyl]methanone
CID 140646765
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-[hydroxy(dimethyl)silyl]acetamide
CID 140644416
2-adamantyl-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone
CID 119999448

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid?
The IUPAC name of [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) is [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid.
What is the SMILES notation for [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid?
The canonical SMILES for [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid is NCC1CCCC(C2CCN(C(=O)C3CCNC4CCCC(B(O)O)C43)CC2)C1.
What is the InChIKey of [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid?
The InChIKey is UXRLIDHQTVJEHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BN3O3/c24-14-15-3-1-4-17(13-15)16-8-11-26(12-9-16)22(27)18-7-10-25-20-6-2-5-19(21(18)20)23(28)29/h15-21,25,28-29H,1-14,24H2.
What are the key properties of [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid?
[4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid has a molecular weight of 405.39 g/mol, XLogP of 1.61, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-5-yl]boronic acid is sourced from PubChem (CID 140646806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).