tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione

C78H104N14O11 — CID 165032462

About tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione

tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione (PubChem CID 165032462) has the molecular formula C78H104N14O11 and a molecular weight of 1413.78 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione
• PubChem CID: 165032462
• Molecular Formula: C78H104N14O11
• Molecular Weight: 1413.78 g/mol
• Exact Mass: 1412.80
• IUPAC Name: tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione
• SMILES: CCCCc1nc2c(N)nc3ccc(N4CCN(CCOCCC(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN1C(=O)c2ccccc2C1=O.CCCCc1nc2c(N)nc3ccc(N4CCN(CCOCCC(=O)OC(C)(C)C)CC4)cc3c2n1CCCCO.O=C1NC(=O)c2ccccc21
• InChI: InChI=1S/C39H51N7O5.C31H48N6O4.C8H5NO2/c1-5-6-13-32-42-34-35(45(32)17-9-10-18-46-37(48)28-11-7-8-12-29(28)38(46)49)30-26-27(14-15-31(30)41-36(34)40)44-21-19-43(20-22-44)23-25-50-24-16-33(47)51-39(2,3)4;1-5-6-9-26-34-28-29(37(26)13-7-8-19-38)24-22-23(10-11-25(24)33-30(28)32)36-16-14-35(15-17-36)18-21-40-20-12-27(39)41-31(2,3)4;10-7-5-3-1-2-4-6(5)8(11)9-7/h7-8,11-12,14-15,26H,5-6,9-10,13,16-25H2,1-4H3,(H2,40,41);10-11,22,38H,5-9,12-21H2,1-4H3,(H2,32,33);1-4H,(H,9,10,11)
• InChIKey: MWISYRTUDVYNHC-UHFFFAOYSA-N
• XLogP: 10.18
• TPSA: 301.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 29
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.78
LogP ≤ 5	10.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione?

The IUPAC name of tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione (CID 165032462) is tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione.

What is the SMILES notation for tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione?

The canonical SMILES for tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione is CCCCc1nc2c(N)nc3ccc(N4CCN(CCOCCC(=O)OC(C)(C)C)CC4)cc3c2n1CCCCN1C(=O)c2ccccc2C1=O.CCCCc1nc2c(N)nc3ccc(N4CCN(CCOCCC(=O)OC(C)(C)C)CC4)cc3c2n1CCCCO.O=C1NC(=O)c2ccccc21.

What is the InChIKey of tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione?

The InChIKey is MWISYRTUDVYNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51N7O5.C31H48N6O4.C8H5NO2/c1-5-6-13-32-42-34-35(45(32)17-9-10-18-46-37(48)28-11-7-8-12-29(28)38(46)49)30-26-27(14-15-31(30)41-36(34)40)44-21-19-43(20-22-44)23-25-50-24-16-33(47)51-39(2,3)4;1-5-6-9-26-34-28-29(37(26)13-7-8-19-38)24-22-23(10-11-25(24)33-30(28)32)36-16-14-35(15-17-36)18-21-40-20-12-27(39)41-31(2,3)4;10-7-5-3-1-2-4-6(5)8(11)9-7/h7-8,11-12,14-15,26H,5-6,9-10,13,16-25H2,1-4H3,(H2,40,41);10-11,22,38H,5-9,12-21H2,1-4H3,(H2,32,33);1-4H,(H,9,10,11).

What are the key properties of tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione?

tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione has a molecular weight of 1413.78 g/mol, XLogP of 10.18, 29 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[4-amino-2-butyl-1-[4-(1,3-dioxoisoindol-2-yl)butyl]imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;tert-butyl 3-[2-[4-[4-amino-2-butyl-1-(4-hydroxybutyl)imidazo[4,5-c]quinolin-8-yl]piperazin-1-yl]ethoxy]propanoate;isoindole-1,3-dione is sourced from PubChem (CID 165032462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).