2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate

C60H78N8O6 — CID 160632316

About 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate

2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate (PubChem CID 160632316) has the molecular formula C60H78N8O6 and a molecular weight of 1007.33 g/mol. Its IUPAC name is 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate.

Molecular Properties

• Compound Name: 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate
• PubChem CID: 160632316
• Molecular Formula: C60H78N8O6
• Molecular Weight: 1007.33 g/mol
• Exact Mass: 1006.60
• IUPAC Name: 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate
• SMILES: CCN1CCN(c2cccc3c2CN([C@H](CCCN)c2ccc(OC)c(C)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)OCc2ccccc2)c2ccc(OC)c(C)c2)C3=O)CC1
• InChI: InChI=1S/C34H42N4O4.C26H36N4O2/c1-4-36-18-20-37(21-19-36)31-13-8-12-28-29(31)23-38(33(28)39)30(27-15-16-32(41-3)25(2)22-27)14-9-17-35-34(40)42-24-26-10-6-5-7-11-26;1-4-28-13-15-29(16-14-28)24-8-5-7-21-22(24)18-30(26(21)31)23(9-6-12-27)20-10-11-25(32-3)19(2)17-20/h5-8,10-13,15-16,22,30H,4,9,14,17-21,23-24H2,1-3H3,(H,35,40);5,7-8,10-11,17,23H,4,6,9,12-16,18,27H2,1-3H3/t30-;23-/m11/s1
• InChIKey: RIBONXZMABHPJW-VBQXDEMPSA-N
• XLogP: 9.13
• TPSA: 136.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1007.33
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate?

The IUPAC name of 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate (CID 160632316) is 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate.

What is the SMILES notation for 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate?

The canonical SMILES for 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate is CCN1CCN(c2cccc3c2CN([C@H](CCCN)c2ccc(OC)c(C)c2)C3=O)CC1.CCN1CCN(c2cccc3c2CN([C@H](CCCNC(=O)OCc2ccccc2)c2ccc(OC)c(C)c2)C3=O)CC1.

What is the InChIKey of 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate?

The InChIKey is RIBONXZMABHPJW-VBQXDEMPSA-N. The full InChI is InChI=1S/C34H42N4O4.C26H36N4O2/c1-4-36-18-20-37(21-19-36)31-13-8-12-28-29(31)23-38(33(28)39)30(27-15-16-32(41-3)25(2)22-27)14-9-17-35-34(40)42-24-26-10-6-5-7-11-26;1-4-28-13-15-29(16-14-28)24-8-5-7-21-22(24)18-30(26(21)31)23(9-6-12-27)20-10-11-25(32-3)19(2)17-20/h5-8,10-13,15-16,22,30H,4,9,14,17-21,23-24H2,1-3H3,(H,35,40);5,7-8,10-11,17,23H,4,6,9,12-16,18,27H2,1-3H3/t30-;23-/m11/s1.

What are the key properties of 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate?

2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate has a molecular weight of 1007.33 g/mol, XLogP of 9.13, 19 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1R)-4-amino-1-(4-methoxy-3-methylphenyl)butyl]-4-(4-ethylpiperazin-1-yl)-3H-isoindol-1-one;benzyl N-[(4R)-4-[7-(4-ethylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-4-(4-methoxy-3-methylphenyl)butyl]carbamate is sourced from PubChem (CID 160632316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).