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

C22H40BN3O3 — CID 140644379

IUPAC[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid
SMILESNCC1CCCC(C2CCN(C(=O)C3CCCC4NCC(B(O)O)CC43)CC2)C1
InChIInChI=1S/C22H40BN3O3/c24-13-15-3-1-4-17(11-15)16-7-9-26(10-8-16)22(27)19-5-2-6-21-20(19)12-18(14-25-21)23(28)29/h15-21,25,28-29H,1-14,24H2
InChIKeySJNLZHYDZGQQMF-UHFFFAOYSA-N
MW405.39 g/mol
LogP1.61
Rot. Bonds4

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

[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid (PubChem CID 140644379) has the molecular formula C22H40BN3O3 and a molecular weight of 405.39 g/mol. Its IUPAC name is [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid.

Molecular Properties

Compound Name[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid
PubChem CID140644379
Molecular FormulaC22H40BN3O3
Molecular Weight405.39 g/mol
Exact Mass405.32
IUPAC Name[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid
SMILESNCC1CCCC(C2CCN(C(=O)C3CCCC4NCC(B(O)O)CC43)CC2)C1
InChIInChI=1S/C22H40BN3O3/c24-13-15-3-1-4-17(11-15)16-7-9-26(10-8-16)22(27)19-5-2-6-21-20(19)12-18(14-25-21)23(28)29/h15-21,25,28-29H,1-14,24H2
InChIKeySJNLZHYDZGQQMF-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'}

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Related Compounds

[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]-[2-[[hydroxy(dimethyl)silyl]methyl]-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-4-yl]methanone
CID 140644467
[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-(3,4,5-trihydroxycyclohexyl)methanone
CID 140644306
[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-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-[3-[(3R,4S)-3,4-dihydroxypyrrolidine-1-carbonyl]cyclohexyl]methanone
CID 140646796
[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
N-[3-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]cyclohexyl]-2-hydroxy-2-(1-hydroxycyclobutyl)acetamide
CID 140646753
(E)-1-[4-[3-(aminomethyl)cyclohexyl]piperidin-1-yl]-3-(4-cyclopropyl-3-hydroxycyclohexyl)prop-2-en-1-one
CID 140646812
[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
(3-piperidin-4-ylcyclohexyl)methanamine
CID 83404023
[(1R,2S)-2-(aminomethyl)cyclopentyl]-pyrrolidin-1-ylmethanone
CID 131010813

Frequently Asked Questions

What is the IUPAC name of [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid?
The IUPAC name of [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) is [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid.
What is the SMILES notation for [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid?
The canonical SMILES for [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid is NCC1CCCC(C2CCN(C(=O)C3CCCC4NCC(B(O)O)CC43)CC2)C1.
What is the InChIKey of [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid?
The InChIKey is SJNLZHYDZGQQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BN3O3/c24-13-15-3-1-4-17(11-15)16-7-9-26(10-8-16)22(27)19-5-2-6-21-20(19)12-18(14-25-21)23(28)29/h15-21,25,28-29H,1-14,24H2.
What are the key properties of [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid?
[5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-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 [5-[4-[3-(aminomethyl)cyclohexyl]piperidine-1-carbonyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-3-yl]boronic acid is sourced from PubChem (CID 140644379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).