2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

C100H111N13O12 — CID 158897046

About 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid

2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (PubChem CID 158897046) has the molecular formula C100H111N13O12 and a molecular weight of 1687.07 g/mol. Its IUPAC name is 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
• PubChem CID: 158897046
• Molecular Formula: C100H111N13O12
• Molecular Weight: 1687.07 g/mol
• Exact Mass: 1685.85
• IUPAC Name: 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1
• InChI: InChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4.C17H20N2O2/c1-36(2,3)45-34(43)39-31-15-13-26(25-10-8-7-9-11-25)20-28(31)23-33(42)32-22-27-12-14-30(21-29(27)24-38-32)40-16-18-41(19-17-40)35(44)46-37(4,5)6;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;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12/h7-15,20-22,24H,16-19,23H2,1-6H3,(H,39,43);1-9,14-16,18,29H,10-13,17,28H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-11H,18H2,1-3H3,(H,19,20)
• InChIKey: JEYRRKPLMAPABY-UHFFFAOYSA-N
• XLogP: 19.32
• TPSA: 319.64 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1687.07
LogP ≤ 5	19.32
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?

The IUPAC name of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid (CID 158897046) is 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid.

What is the SMILES notation for 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?

The canonical SMILES for 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)O)ncc3c2)CC1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCN(C(=O)OC(C)(C)C)CC3)cc2cn1.CC(C)(C)OC(=O)Nc1ccc(-c2ccccc2)cc1N.Nc1ccc(-c2ccccc2)cc1CC(=O)c1cc2ccc(N3CCNCC3)cc2cn1.

What is the InChIKey of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?

The InChIKey is JEYRRKPLMAPABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N4O5.C27H26N4O.C19H23N3O4.C17H20N2O2/c1-36(2,3)45-34(43)39-31-15-13-26(25-10-8-7-9-11-25)20-28(31)23-33(42)32-22-27-12-14-30(21-29(27)24-38-32)40-16-18-41(19-17-40)35(44)46-37(4,5)6;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;1-19(2,3)26-18(25)22-8-6-21(7-9-22)15-5-4-13-11-16(17(23)24)20-12-14(13)10-15;1-17(2,3)21-16(20)19-15-10-9-13(11-14(15)18)12-7-5-4-6-8-12/h7-15,20-22,24H,16-19,23H2,1-6H3,(H,39,43);1-9,14-16,18,29H,10-13,17,28H2;4-5,10-12H,6-9H2,1-3H3,(H,23,24);4-11H,18H2,1-3H3,(H,19,20).

What are the key properties of 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid?

2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid has a molecular weight of 1687.07 g/mol, XLogP of 19.32, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-amino-5-phenylphenyl)-1-(7-piperazin-1-ylisoquinolin-3-yl)ethanone;tert-butyl N-(2-amino-4-phenylphenyl)carbamate;tert-butyl 4-[3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]isoquinolin-7-yl]piperazine-1-carboxylate;7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]isoquinoline-3-carboxylic acid is sourced from PubChem (CID 158897046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).