[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide

C21H33BN2O4 — CID 158365054

IUPAC[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)C1CC(CCC2Cc3ccccc3CN2)C1.O=C=O
InChIInChI=1S/C20H33BN2O2.CO2/c22-20(7-3-4-10-21(24)25)18-11-15(12-18)8-9-19-13-16-5-1-2-6-17(16)14-23-19;2-1-3/h1-2,5-6,15,18-20,23-25H,3-4,7-14,22H2;
InChIKeyGTXWFTQXVUEKNJ-UHFFFAOYSA-N
MW388.32 g/mol
LogP1.89
Rot. Bonds9

About [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide

[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide (PubChem CID 158365054) has the molecular formula C21H33BN2O4 and a molecular weight of 388.32 g/mol. Its IUPAC name is [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide.

Molecular Properties

Compound Name[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide
PubChem CID158365054
Molecular FormulaC21H33BN2O4
Molecular Weight388.32 g/mol
Exact Mass388.25
IUPAC Name[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide
SMILESNC(CCCCB(O)O)C1CC(CCC2Cc3ccccc3CN2)C1.O=C=O
InChIInChI=1S/C20H33BN2O2.CO2/c22-20(7-3-4-10-21(24)25)18-11-15(12-18)8-9-19-13-16-5-1-2-6-17(16)14-23-19;2-1-3/h1-2,5-6,15,18-20,23-25H,3-4,7-14,22H2;
InChIKeyGTXWFTQXVUEKNJ-UHFFFAOYSA-N
XLogP1.89
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide with MolForge

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Related Compounds

(3S)-3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]-1,2,3,4-tetrahydroisoquinoline
CID 67709513
[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanamine;hydrochloride
CID 156592430
3-(bromomethyl)-1,2,3,4-tetrahydroisoquinoline
CID 71381550
1-(2-amino-2-cyclopropylethyl)-3-(1,2,3,4-tetrahydroisoquinolin-3-ylmethyl)urea
CID 167778484
2-[[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methyl]benzamide
CID 69189154
[(5R)-5-amino-5-[(3S)-3-[(4-phenylphenyl)methylamino]cyclopentyl]pentyl]boronic acid
CID 123677353
(3R)-3-(2-methylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59084899
[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid
CID 157055493
[5-amino-6-[[(1S,2R)-2-hydroxy-1,2-diphenylethyl]amino]hexyl]boronic acid;carbon dioxide
CID 159962758
CID 123616520
CID 123616520
(3R)-3-(2,2-dimethylpropyl)-1,2,3,4-tetrahydroisoquinoline
CID 59639486
(3S)-3-(methoxymethyl)-1,2,3,4-tetrahydroisoquinoline
CID 100971194

Frequently Asked Questions

What is the IUPAC name of [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide?
The IUPAC name of [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide (CID 158365054) is [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide.
What is the SMILES notation for [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide?
The canonical SMILES for [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide is NC(CCCCB(O)O)C1CC(CCC2Cc3ccccc3CN2)C1.O=C=O.
What is the InChIKey of [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide?
The InChIKey is GTXWFTQXVUEKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BN2O2.CO2/c22-20(7-3-4-10-21(24)25)18-11-15(12-18)8-9-19-13-16-5-1-2-6-17(16)14-23-19;2-1-3/h1-2,5-6,15,18-20,23-25H,3-4,7-14,22H2;.
What are the key properties of [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide?
[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide has a molecular weight of 388.32 g/mol, XLogP of 1.89, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide is sourced from PubChem (CID 158365054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).