tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane

C85H82Cl4N6O9 — CID 159740251

IUPACtris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
SMILESCC.ClCCl.ClCCl.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/3C27H24N2O3.C2H6.2CH2Cl2/c3*28-16-25(26(30)15-20-8-11-24-17-29-13-12-23(24)14-20)21-9-6-19(7-10-21)18-32-27(31)22-4-2-1-3-5-22;1-2;2*2-1-3/h3*1-14,17,25H,15-16,18,28H2;1-2H3;2*1H2/t3*25-;;;/m111.../s1
InChIKeyNCJCBDVYWMFWIJ-ROYQWACTSA-N
MW1473.44 g/mol
LogP17.21
Rot. Bonds24

About tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane

tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane (PubChem CID 159740251) has the molecular formula C85H82Cl4N6O9 and a molecular weight of 1473.44 g/mol. Its IUPAC name is tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane.

Molecular Properties

Compound Nametris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
PubChem CID159740251
Molecular FormulaC85H82Cl4N6O9
Molecular Weight1473.44 g/mol
Exact Mass1470.49
IUPAC Nametris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane
SMILESCC.ClCCl.ClCCl.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1
InChIInChI=1S/3C27H24N2O3.C2H6.2CH2Cl2/c3*28-16-25(26(30)15-20-8-11-24-17-29-13-12-23(24)14-20)21-9-6-19(7-10-21)18-32-27(31)22-4-2-1-3-5-22;1-2;2*2-1-3/h3*1-14,17,25H,15-16,18,28H2;1-2H3;2*1H2/t3*25-;;;/m111.../s1
InChIKeyNCJCBDVYWMFWIJ-ROYQWACTSA-N
XLogP17.21
TPSA246.84 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001473.44
LogP ≤ 517.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[4-(1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl)phenyl]methyl 3,5-dimethylbenzoate
CID 147361445
4-amino-1-isoquinolin-6-yl-3-(4-methylphenyl)butan-2-one
CID 157297734
4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane
CID 158727425
5-amino-3-(4-hydroxyphenyl)-1-isoquinolin-6-ylpentan-2-one
CID 146602977
[4-[3-amino-1-(isoquinolin-6-ylamino)-1-oxopropan-2-yl]phenyl]methyl 4-(nitrooxymethyl)benzoate
CID 177379971
(3S)-4-amino-3-(4-chlorophenyl)-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-[4-(hydroxymethyl)phenyl]-1-naphthalen-2-ylbutan-2-one;(3S)-4-amino-3-(4-methylphenyl)-1-naphthalen-2-ylbutan-2-one;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl benzoate;[4-[(2S)-1-amino-4-naphthalen-2-yl-3-oxobutan-2-yl]phenyl]methyl 2,4-dimethylbenzoate;methane
CID 159611503
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-methylphenyl]boronic acid;sulfane
CID 167561297
(2S)-3-amino-2-[4-(benzoyloxymethyl)phenyl]propanoic acid
CID 168986361
4-amino-3-(4-hydroxyphenyl)-1-naphthalen-2-ylbutan-2-one
CID 161368892
[4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]-2-[(dimethylamino)methyl]phenyl]boronic acid;sulfane
CID 167567504
[4-(1-isoquinolin-6-yl-6-methyl-2-oxoheptan-3-yl)phenyl]methyl cyclopentanecarboxylate;methane
CID 160578118
4-amino-3-(1-hydroxy-2-phenyl-2,3,1-benzodiazaborinin-6-yl)-1-isoquinolin-6-ylbutan-2-one
CID 167701197

Frequently Asked Questions

What is the IUPAC name of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?
The IUPAC name of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane (CID 159740251) is tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane.
What is the SMILES notation for tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?
The canonical SMILES for tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane is CC.ClCCl.ClCCl.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.NC[C@@H](C(=O)Cc1ccc2cnccc2c1)c1ccc(COC(=O)c2ccccc2)cc1.
What is the InChIKey of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?
The InChIKey is NCJCBDVYWMFWIJ-ROYQWACTSA-N. The full InChI is InChI=1S/3C27H24N2O3.C2H6.2CH2Cl2/c3*28-16-25(26(30)15-20-8-11-24-17-29-13-12-23(24)14-20)21-9-6-19(7-10-21)18-32-27(31)22-4-2-1-3-5-22;1-2;2*2-1-3/h3*1-14,17,25H,15-16,18,28H2;1-2H3;2*1H2/t3*25-;;;/m111.../s1.
What are the key properties of tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane?
tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane has a molecular weight of 1473.44 g/mol, XLogP of 17.21, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tris([4-[(2S)-1-amino-4-isoquinolin-6-yl-3-oxobutan-2-yl]phenyl]methyl benzoate);bis(dichloromethane);ethane is sourced from PubChem (CID 159740251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).