4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane

C56H53N3O6 — CID 158727425

IUPAC4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane
SMILESC.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCC(=O)c2ccccc2)cc1.NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H25NO3.C27H24N2O3.CH4/c1-2-26(27(30)17-20-8-9-24-18-29-15-14-23(24)16-20)21-10-12-25(13-11-21)32-19-28(31)22-6-4-3-5-7-22;28-16-25(26(30)15-19-6-7-23-17-29-13-12-22(23)14-19)20-8-10-24(11-9-20)32-18-27(31)21-4-2-1-3-5-21;/h3-16,18,26H,2,17,19H2,1H3;1-14,17,25H,15-16,18,28H2;1H4
InChIKeyIKRJWYSRRSVMHS-UHFFFAOYSA-N
MW864.06 g/mol
LogP10.79
Rot. Bonds18

About 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane

4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane (PubChem CID 158727425) has the molecular formula C56H53N3O6 and a molecular weight of 864.06 g/mol. Its IUPAC name is 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane.

Molecular Properties

Compound Name4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane
PubChem CID158727425
Molecular FormulaC56H53N3O6
Molecular Weight864.06 g/mol
Exact Mass863.39
IUPAC Name4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane
SMILESC.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCC(=O)c2ccccc2)cc1.NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCC(=O)c2ccccc2)cc1
InChIInChI=1S/C28H25NO3.C27H24N2O3.CH4/c1-2-26(27(30)17-20-8-9-24-18-29-15-14-23(24)16-20)21-10-12-25(13-11-21)32-19-28(31)22-6-4-3-5-7-22;28-16-25(26(30)15-19-6-7-23-17-29-13-12-22(23)14-19)20-8-10-24(11-9-20)32-18-27(31)21-4-2-1-3-5-21;/h3-16,18,26H,2,17,19H2,1H3;1-14,17,25H,15-16,18,28H2;1H4
InChIKeyIKRJWYSRRSVMHS-UHFFFAOYSA-N
XLogP10.79
TPSA138.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.06
LogP ≤ 510.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane?
The IUPAC name of 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) is 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane.
What is the SMILES notation for 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane?
The canonical SMILES for 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane is C.CCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCC(=O)c2ccccc2)cc1.NCC(C(=O)Cc1ccc2cnccc2c1)c1ccc(OCC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane?
The InChIKey is IKRJWYSRRSVMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO3.C27H24N2O3.CH4/c1-2-26(27(30)17-20-8-9-24-18-29-15-14-23(24)16-20)21-10-12-25(13-11-21)32-19-28(31)22-6-4-3-5-7-22;28-16-25(26(30)15-19-6-7-23-17-29-13-12-22(23)14-19)20-8-10-24(11-9-20)32-18-27(31)21-4-2-1-3-5-21;/h3-16,18,26H,2,17,19H2,1H3;1-14,17,25H,15-16,18,28H2;1H4.
What are the key properties of 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane?
4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane has a molecular weight of 864.06 g/mol, XLogP of 10.79, 18 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)butan-2-one;1-isoquinolin-6-yl-3-(4-phenacyloxyphenyl)pentan-2-one;methane is sourced from PubChem (CID 158727425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).