(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate

C23H19BrN6O3 — CID 158391441

IUPAC(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(CC(=O)OCc3oc(N)cc3[3H])ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C23H19BrN6O3/c24-15-4-1-14-11-28-19(10-21(31)32-12-17-7-8-20(25)33-17)22(18(14)9-15)30-29-16-5-2-13(3-6-16)23(26)27/h1-9,11H,10,12,25H2,(H3,26,27)/b30-29+/i7T
InChIKeyXEEGGVIKAPFEOT-KETGRTEMSA-N
MW509.36 g/mol
LogP5.16
Rot. Bonds7

About (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate

(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate (PubChem CID 158391441) has the molecular formula C23H19BrN6O3 and a molecular weight of 509.36 g/mol. Its IUPAC name is (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate.

Molecular Properties

Compound Name(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate
PubChem CID158391441
Molecular FormulaC23H19BrN6O3
Molecular Weight509.36 g/mol
Exact Mass508.08
IUPAC Name(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate
SMILES[H]/N=C(\N)c1ccc(/N=N/c2c(CC(=O)OCc3oc(N)cc3[3H])ncc3ccc(Br)cc23)cc1
InChIInChI=1S/C23H19BrN6O3/c24-15-4-1-14-11-28-19(10-21(31)32-12-17-7-8-20(25)33-17)22(18(14)9-15)30-29-16-5-2-13(3-6-16)23(26)27/h1-9,11H,10,12,25H2,(H3,26,27)/b30-29+/i7T
InChIKeyXEEGGVIKAPFEOT-KETGRTEMSA-N
XLogP5.16
TPSA152.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.36
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-4-iminobutane-1-thiol
CID 157477554
4-aminobenzenecarboximidamide;6-bromo-3-chloroisoquinoline;bis(4-[[6-bromo-3-[4-(dimethylamino)butyl]isoquinolin-4-yl]diazenyl]benzenecarboximidamide);4-(6-bromoisoquinolin-3-yl)-N,N-dimethylbutan-1-amine;N',N'-dimethylpropane-1,3-diamine
CID 162249552
4-[(3-pentylisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 158492866
4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]-N'-propan-2-ylbenzenecarboximidamide
CID 118687505
4-[(3-amino-5-bromoisoquinolin-4-yl)diazenyl]benzenecarboximidamide
CID 118687485
4-[3-[4-[(3-amino-6-bromoisoquinolin-4-yl)diazenyl]phenyl]-3-iminopropyl]-2-methylphenol
CID 158391443
4-[(4-bromophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483676
4-[(4-bromo-2-chlorophenoxy)methyl]-3-methylbenzenecarboximidamide
CID 114483738
4-[(3-bromophenoxy)methyl]benzenecarboximidamide
CID 24705552
6,7-dibromonaphthalene-2-carboximidamide
CID 121232083
4-[(3-bromophenoxy)methyl]benzenecarboximidamide;hydrochloride
CID 82253881
4-[(7-bromo-4-methyl-3-oxoquinoxalin-2-yl)methyl]benzenecarboximidamide
CID 21250241

Frequently Asked Questions

What is the IUPAC name of (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate?
The IUPAC name of (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate (CID 158391441) is (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate.
What is the SMILES notation for (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate?
The canonical SMILES for (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate is [H]/N=C(\N)c1ccc(/N=N/c2c(CC(=O)OCc3oc(N)cc3[3H])ncc3ccc(Br)cc23)cc1.
What is the InChIKey of (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate?
The InChIKey is XEEGGVIKAPFEOT-KETGRTEMSA-N. The full InChI is InChI=1S/C23H19BrN6O3/c24-15-4-1-14-11-28-19(10-21(31)32-12-17-7-8-20(25)33-17)22(18(14)9-15)30-29-16-5-2-13(3-6-16)23(26)27/h1-9,11H,10,12,25H2,(H3,26,27)/b30-29+/i7T.
What are the key properties of (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate?
(5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate has a molecular weight of 509.36 g/mol, XLogP of 5.16, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-3-tritiofuran-2-yl)methyl 2-[6-bromo-4-[(4-carbamimidoylphenyl)diazenyl]isoquinolin-3-yl]acetate is sourced from PubChem (CID 158391441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).