7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten

C11H15BN2O3W — CID 20588413

IUPAC7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten
SMILESCB(O)N1Cc2cc(N)ccc2CC1C(=O)O.[W]
InChIInChI=1S/C11H15BN2O3.W/c1-12(17)14-6-8-4-9(13)3-2-7(8)5-10(14)11(15)16;/h2-4,10,17H,5-6,13H2,1H3,(H,15,16);
InChIKeyQROCUVIMLDTAHM-UHFFFAOYSA-N
MW417.90 g/mol
LogP0.19
Rot. Bonds2

About 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten

7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten (PubChem CID 20588413) has the molecular formula C11H15BN2O3W and a molecular weight of 417.90 g/mol. Its IUPAC name is 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten.

Molecular Properties

Compound Name7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten
PubChem CID20588413
Molecular FormulaC11H15BN2O3W
Molecular Weight417.90 g/mol
Exact Mass418.07
IUPAC Name7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten
SMILESCB(O)N1Cc2cc(N)ccc2CC1C(=O)O.[W]
InChIInChI=1S/C11H15BN2O3.W/c1-12(17)14-6-8-4-9(13)3-2-7(8)5-10(14)11(15)16;/h2-4,10,17H,5-6,13H2,1H3,(H,15,16);
InChIKeyQROCUVIMLDTAHM-UHFFFAOYSA-N
XLogP0.19
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.90
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-2-methyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 20588416
7-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 101100223
1-[7-amino-3-(2-methylpropanoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2,2-dimethylpropan-1-one
CID 118351453
(3R)-7-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 18392778
5-amino-2-methyl-2,3-dihydroindole-1-carboxamide
CID 43551503
(3S)-2-(2-ethylbutyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895934
1-(5-amino-1,3-dihydroisoindol-2-yl)-2-methylpropan-1-one
CID 66000085
(5-amino-2,3-dihydro-1H-inden-2-yl)-(4-methylpiperazin-1-yl)methanone
CID 89394423
3-(4-aminophenyl)-2-methyl-3,4-dihydro-1H-isoquinolin-7-amine
CID 71521304
(3R)-6-amino-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 86316644
(3R)-2-(cyclopropylmethoxycarbonyl)-7-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 166291204
(3S)-2-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 148549324

Frequently Asked Questions

What is the IUPAC name of 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten?
The IUPAC name of 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten (CID 20588413) is 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten.
What is the SMILES notation for 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten?
The canonical SMILES for 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten is CB(O)N1Cc2cc(N)ccc2CC1C(=O)O.[W].
What is the InChIKey of 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten?
The InChIKey is QROCUVIMLDTAHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BN2O3.W/c1-12(17)14-6-8-4-9(13)3-2-7(8)5-10(14)11(15)16;/h2-4,10,17H,5-6,13H2,1H3,(H,15,16);.
What are the key properties of 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten?
7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten has a molecular weight of 417.90 g/mol, XLogP of 0.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-[hydroxy(methyl)boranyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;tungsten is sourced from PubChem (CID 20588413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).