(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one

C23H26BN3O3 — CID 167554652

IUPAC(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESC[N+]1(C)C=Cc2c([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)cccc2[B-]1(O)O
InChIInChI=1S/C23H26BN3O3/c1-27(2)11-9-20-19(4-3-5-22(20)24(27,29)30)21(14-25)23(28)13-16-6-7-18-15-26-10-8-17(18)12-16/h3-12,15,21,29-30H,13-14,25H2,1-2H3/t21-/m1/s1
InChIKeyAZITVRVMOHLWSQ-OAQYLSRUSA-N
MW403.29 g/mol
LogP1.28
Rot. Bonds5

About (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one

(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one (PubChem CID 167554652) has the molecular formula C23H26BN3O3 and a molecular weight of 403.29 g/mol. Its IUPAC name is (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one.

Molecular Properties

Compound Name(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one
PubChem CID167554652
Molecular FormulaC23H26BN3O3
Molecular Weight403.29 g/mol
Exact Mass403.21
IUPAC Name(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one
SMILESC[N+]1(C)C=Cc2c([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)cccc2[B-]1(O)O
InChIInChI=1S/C23H26BN3O3/c1-27(2)11-9-20-19(4-3-5-22(20)24(27,29)30)21(14-25)23(28)13-16-6-7-18-15-26-10-8-17(18)12-16/h3-12,15,21,29-30H,13-14,25H2,1-2H3/t21-/m1/s1
InChIKeyAZITVRVMOHLWSQ-OAQYLSRUSA-N
XLogP1.28
TPSA96.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.29
LogP ≤ 51.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-amino-3-(1-hydroxy-2-methyl-2,1-benzazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167674562
(3S)-4-amino-3-(1-hydroxy-2H-2,3,1-benzodiazaborinin-5-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167666036
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
(3S)-4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-7-yl)-1-isoquinolin-6-ylbutan-2-one;sulfane
CID 167650195
5-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-1-hydroxy-2,3,1-benzoxazaborinin-4-one
CID 167651402
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
CID 146602977
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
CID 159740251
(3S)-3-(2-acetyl-1-hydroxy-2,3,1-benzodiazaborinin-7-yl)-4-amino-1-isoquinolin-6-ylbutan-2-one
CID 167702705
4-amino-3-(3-hydroxy-1H-2,1,3-benzoxazaborol-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167688297

Frequently Asked Questions

What is the IUPAC name of (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one?
The IUPAC name of (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one (CID 167554652) is (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one.
What is the SMILES notation for (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one?
The canonical SMILES for (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one is C[N+]1(C)C=Cc2c([C@@H](CN)C(=O)Cc3ccc4cnccc4c3)cccc2[B-]1(O)O.
What is the InChIKey of (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one?
The InChIKey is AZITVRVMOHLWSQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26BN3O3/c1-27(2)11-9-20-19(4-3-5-22(20)24(27,29)30)21(14-25)23(28)13-16-6-7-18-15-26-10-8-17(18)12-16/h3-12,15,21,29-30H,13-14,25H2,1-2H3/t21-/m1/s1.
What are the key properties of (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one?
(3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one has a molecular weight of 403.29 g/mol, XLogP of 1.28, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-amino-3-(2,2-dihydroxy-3,3-dimethyl-3-azonia-2-boranuidabicyclo[4.4.0]deca-1(6),4,7,9-tetraen-7-yl)-1-isoquinolin-6-ylbutan-2-one is sourced from PubChem (CID 167554652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).