[7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid

C15H21BN4O2 — CID 156679997

IUPAC[7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
SMILESCOCCn1cc(-c2ccc3c(c2)CN(B(C)O)CC3)nn1
InChIInChI=1S/C15H21BN4O2/c1-16(21)19-6-5-12-3-4-13(9-14(12)10-19)15-11-20(18-17-15)7-8-22-2/h3-4,9,11,21H,5-8,10H2,1-2H3
InChIKeyAKYPVOGSFBCRJX-UHFFFAOYSA-N
MW300.17 g/mol
LogP1.06
Rot. Bonds5

About [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid

[7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid (PubChem CID 156679997) has the molecular formula C15H21BN4O2 and a molecular weight of 300.17 g/mol. Its IUPAC name is [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
PubChem CID156679997
Molecular FormulaC15H21BN4O2
Molecular Weight300.17 g/mol
Exact Mass300.18
IUPAC Name[7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
SMILESCOCCn1cc(-c2ccc3c(c2)CN(B(C)O)CC3)nn1
InChIInChI=1S/C15H21BN4O2/c1-16(21)19-6-5-12-3-4-13(9-14(12)10-19)15-11-20(18-17-15)7-8-22-2/h3-4,9,11,21H,5-8,10H2,1-2H3
InChIKeyAKYPVOGSFBCRJX-UHFFFAOYSA-N
XLogP1.06
TPSA63.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The IUPAC name of [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid (CID 156679997) is [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid.
What is the SMILES notation for [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The canonical SMILES for [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid is COCCn1cc(-c2ccc3c(c2)CN(B(C)O)CC3)nn1.
What is the InChIKey of [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The InChIKey is AKYPVOGSFBCRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BN4O2/c1-16(21)19-6-5-12-3-4-13(9-14(12)10-19)15-11-20(18-17-15)7-8-22-2/h3-4,9,11,21H,5-8,10H2,1-2H3.
What are the key properties of [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
[7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid has a molecular weight of 300.17 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[1-(2-methoxyethyl)triazol-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid is sourced from PubChem (CID 156679997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).