[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid

C20H28BN5O2 — CID 153426117

IUPAC[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
SMILESCB(O)N1CCc2cccc(CNc3cc(N4CCOCC4)ncc3N)c2C1
InChIInChI=1S/C20H28BN5O2/c1-21(27)26-6-5-15-3-2-4-16(17(15)14-26)12-23-19-11-20(24-13-18(19)22)25-7-9-28-10-8-25/h2-4,11,13,27H,5-10,12,14,22H2,1H3,(H,23,24)
InChIKeyCGOHEOZYPARTOI-UHFFFAOYSA-N
MW381.29 g/mol
LogP1.58
Rot. Bonds5

About [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid

[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid (PubChem CID 153426117) has the molecular formula C20H28BN5O2 and a molecular weight of 381.29 g/mol. Its IUPAC name is [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
PubChem CID153426117
Molecular FormulaC20H28BN5O2
Molecular Weight381.29 g/mol
Exact Mass381.23
IUPAC Name[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid
SMILESCB(O)N1CCc2cccc(CNc3cc(N4CCOCC4)ncc3N)c2C1
InChIInChI=1S/C20H28BN5O2/c1-21(27)26-6-5-15-3-2-4-16(17(15)14-26)12-23-19-11-20(24-13-18(19)22)25-7-9-28-10-8-25/h2-4,11,13,27H,5-10,12,14,22H2,1H3,(H,23,24)
InChIKeyCGOHEOZYPARTOI-UHFFFAOYSA-N
XLogP1.58
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The IUPAC name of [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid (CID 153426117) is [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid.
What is the SMILES notation for [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The canonical SMILES for [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid is CB(O)N1CCc2cccc(CNc3cc(N4CCOCC4)ncc3N)c2C1.
What is the InChIKey of [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
The InChIKey is CGOHEOZYPARTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BN5O2/c1-21(27)26-6-5-15-3-2-4-16(17(15)14-26)12-23-19-11-20(24-13-18(19)22)25-7-9-28-10-8-25/h2-4,11,13,27H,5-10,12,14,22H2,1H3,(H,23,24).
What are the key properties of [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid?
[8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid has a molecular weight of 381.29 g/mol, XLogP of 1.58, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [8-[[(5-amino-2-morpholin-4-yl-4-pyridinyl)amino]methyl]-3,4-dihydro-1H-isoquinolin-2-yl]-methylborinic acid is sourced from PubChem (CID 153426117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).