[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid

C17H29BN2O3 — CID 157055493

IUPAC[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid
SMILESNC(CCCCB(O)O)CCN1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C17H29BN2O3/c19-16(7-3-4-9-18(22)23)8-10-20-12-15-6-2-1-5-14(15)11-17(20)13-21/h1-2,5-6,16-17,21-23H,3-4,7-13,19H2/t16?,17-/m0/s1
InChIKeyZDYYRGGLMRNADD-DJNXLDHESA-N
MW320.24 g/mol
LogP0.77
Rot. Bonds9

About [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid

[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid (PubChem CID 157055493) has the molecular formula C17H29BN2O3 and a molecular weight of 320.24 g/mol. Its IUPAC name is [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid.

Molecular Properties

Compound Name[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid
PubChem CID157055493
Molecular FormulaC17H29BN2O3
Molecular Weight320.24 g/mol
Exact Mass320.23
IUPAC Name[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid
SMILESNC(CCCCB(O)O)CCN1Cc2ccccc2C[C@H]1CO
InChIInChI=1S/C17H29BN2O3/c19-16(7-3-4-9-18(22)23)8-10-20-12-15-6-2-1-5-14(15)11-17(20)13-21/h1-2,5-6,16-17,21-23H,3-4,7-13,19H2/t16?,17-/m0/s1
InChIKeyZDYYRGGLMRNADD-DJNXLDHESA-N
XLogP0.77
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.24
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]hexanoic acid
CID 142749365
(2-prop-2-enyl-3,4-dihydro-1H-isoquinolin-3-yl)methanol
CID 21224017
[(3S)-2-methyl-3,4-dihydro-1H-isoquinolin-3-yl]methanol;molecular hydrogen
CID 177039068
[(3S)-2-[(4-methoxyphenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]methanol
CID 101010637
7-(1,3-dihydroisoindol-2-yl)heptan-1-ol
CID 165175514
2-amino-4-(3-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-ol
CID 64791398
(3S)-2-(4-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895925
[5-amino-5-[3-[2-(1,2,3,4-tetrahydroisoquinolin-3-yl)ethyl]cyclobutyl]pentyl]boronic acid;carbon dioxide
CID 158365054
1-[2-(3,3-dimethylbutyl)-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
CID 55065813
(3S)-2-(3-hydroxybutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895944
butyl (3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 145027243
2-amino-3-(1,3-dihydroisoindol-2-yl)propan-1-ol
CID 64788964

Frequently Asked Questions

What is the IUPAC name of [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid?
The IUPAC name of [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid (CID 157055493) is [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid.
What is the SMILES notation for [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid?
The canonical SMILES for [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid is NC(CCCCB(O)O)CCN1Cc2ccccc2C[C@H]1CO.
What is the InChIKey of [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid?
The InChIKey is ZDYYRGGLMRNADD-DJNXLDHESA-N. The full InChI is InChI=1S/C17H29BN2O3/c19-16(7-3-4-9-18(22)23)8-10-20-12-15-6-2-1-5-14(15)11-17(20)13-21/h1-2,5-6,16-17,21-23H,3-4,7-13,19H2/t16?,17-/m0/s1.
What are the key properties of [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid?
[5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid has a molecular weight of 320.24 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-7-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinolin-2-yl]heptyl]boronic acid is sourced from PubChem (CID 157055493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).