1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone

C131H126N20O6S2 — CID 161219045

IUPAC1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone
SMILESCN(C)CCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ncc2c1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3=O)cc2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
InChIInChI=1S/C27H24N4O2.C27H26N4O.C26H25N5O.C26H27N3OS.C25H24N4OS/c28-24-9-7-19(18-4-2-1-3-5-18)12-21(24)15-26(32)25-14-20-6-8-23(13-22(20)16-30-25)31-11-10-29-17-27(31)33;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)16-26(32)25-15-20-1-3-23(14-22(20)17-30-25)31-11-9-29-10-12-31;1-29(2)11-3-5-18-7-8-19-15-24(28-17-22(19)13-18)25(30)16-21-14-20(9-10-23(21)27)26-6-4-12-31-26;26-22-6-4-18(25-2-1-11-31-25)12-19(22)15-24(30)23-14-17-3-5-21(13-20(17)16-28-23)29-9-7-27-8-10-29/h1-9,12-14,16,29H,10-11,15,17,28H2;1-9,14-16,18,29H,10-13,17,28H2;1-8,13-15,17,29H,9-12,16,27H2;4,6-10,12-15,17H,3,5,11,16,27H2,1-2H3;1-6,11-14,16,27H,7-10,15,26H2
InChIKeyUXGHPZLJHVPKIJ-UHFFFAOYSA-N
MW2140.72 g/mol
LogP21.72
Rot. Bonds28

About 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone

1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone (PubChem CID 161219045) has the molecular formula C131H126N20O6S2 and a molecular weight of 2140.72 g/mol. Its IUPAC name is 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone.

Molecular Properties

Compound Name1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone
PubChem CID161219045
Molecular FormulaC131H126N20O6S2
Molecular Weight2140.72 g/mol
Exact Mass2138.96
IUPAC Name1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone
SMILESCN(C)CCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ncc2c1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3=O)cc2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
InChIInChI=1S/C27H24N4O2.C27H26N4O.C26H25N5O.C26H27N3OS.C25H24N4OS/c28-24-9-7-19(18-4-2-1-3-5-18)12-21(24)15-26(32)25-14-20-6-8-23(13-22(20)16-30-25)31-11-10-29-17-27(31)33;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)16-26(32)25-15-20-1-3-23(14-22(20)17-30-25)31-11-9-29-10-12-31;1-29(2)11-3-5-18-7-8-19-15-24(28-17-22(19)13-18)25(30)16-21-14-20(9-10-23(21)27)26-6-4-12-31-26;26-22-6-4-18(25-2-1-11-31-25)12-19(22)15-24(30)23-14-17-3-5-21(13-20(17)16-28-23)29-9-7-27-8-10-29/h1-9,12-14,16,29H,10-11,15,17,28H2;1-9,14-16,18,29H,10-13,17,28H2;1-8,13-15,17,29H,9-12,16,27H2;4,6-10,12-15,17H,3,5,11,16,27H2,1-2H3;1-6,11-14,16,27H,7-10,15,26H2
InChIKeyUXGHPZLJHVPKIJ-UHFFFAOYSA-N
XLogP21.72
TPSA374.18 Ų
H-Bond Donors9
H-Bond Acceptors27
Rotatable Bonds28
Heavy Atoms159
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002140.72
LogP ≤ 521.72
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The IUPAC name of 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone (CID 161219045) is 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone.
What is the SMILES notation for 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The canonical SMILES for 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone is CN(C)CCCc1ccc2cc(C(=O)Cc3cc(-c4cccs4)ccc3N)ncc2c1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3=O)cc2cn1.Nc1ccc(-c2cccs2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.Nc1ccc(-c2ccncc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.
What is the InChIKey of 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone?
The InChIKey is UXGHPZLJHVPKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2.C27H26N4O.C26H25N5O.C26H27N3OS.C25H24N4OS/c28-24-9-7-19(18-4-2-1-3-5-18)12-21(24)15-26(32)25-14-20-6-8-23(13-22(20)16-30-25)31-11-10-29-17-27(31)33;28-25-9-7-20(19-4-2-1-3-5-19)14-22(25)17-27(32)26-16-21-6-8-24(15-23(21)18-30-26)31-12-10-29-11-13-31;27-24-4-2-19(18-5-7-28-8-6-18)13-21(24)16-26(32)25-15-20-1-3-23(14-22(20)17-30-25)31-11-9-29-10-12-31;1-29(2)11-3-5-18-7-8-19-15-24(28-17-22(19)13-18)25(30)16-21-14-20(9-10-23(21)27)26-6-4-12-31-26;26-22-6-4-18(25-2-1-11-31-25)12-19(22)15-24(30)23-14-17-3-5-21(13-20(17)16-28-23)29-9-7-27-8-10-29/h1-9,12-14,16,29H,10-11,15,17,28H2;1-9,14-16,18,29H,10-13,17,28H2;1-8,13-15,17,29H,9-12,16,27H2;4,6-10,12-15,17H,3,5,11,16,27H2,1-2H3;1-6,11-14,16,27H,7-10,15,26H2.
What are the key properties of 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone?
1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone has a molecular weight of 2140.72 g/mol, XLogP of 21.72, 28 rotatable bonds, 9 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(2-amino-5-phenylphenyl)acetyl]isoquinolin-7-yl]piperazin-2-one;2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-pyridin-4-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-[7-[3-(dimethylamino)propyl]isoquinolin-3-yl]ethanone;2-(2-amino-5-thiophen-2-ylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone is sourced from PubChem (CID 161219045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).