2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione

C46H54N4O4 — CID 11331580

IUPAC2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCc1ccccc1)CCCN1C(=O)c2ccccc2C1=O)CCCc1ccccc1
InChIInChI=1S/C46H54N4O4/c51-43-39-25-9-10-26-40(39)44(52)49(43)35-17-33-47(31-15-23-37-19-5-3-6-20-37)29-13-1-2-14-30-48(32-16-24-38-21-7-4-8-22-38)34-18-36-50-45(53)41-27-11-12-28-42(41)46(50)54/h3-12,19-22,25-28H,1-2,13-18,23-24,29-36H2
InChIKeyANHMENQCYCAXKB-UHFFFAOYSA-N
MW726.96 g/mol
LogP7.79
Rot. Bonds23

About 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione

2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione (PubChem CID 11331580) has the molecular formula C46H54N4O4 and a molecular weight of 726.96 g/mol. Its IUPAC name is 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione
PubChem CID11331580
Molecular FormulaC46H54N4O4
Molecular Weight726.96 g/mol
Exact Mass726.41
IUPAC Name2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCc1ccccc1)CCCN1C(=O)c2ccccc2C1=O)CCCc1ccccc1
InChIInChI=1S/C46H54N4O4/c51-43-39-25-9-10-26-40(39)44(52)49(43)35-17-33-47(31-15-23-37-19-5-3-6-20-37)29-13-1-2-14-30-48(32-16-24-38-21-7-4-8-22-38)34-18-36-50-45(53)41-27-11-12-28-42(41)46(50)54/h3-12,19-22,25-28H,1-2,13-18,23-24,29-36H2
InChIKeyANHMENQCYCAXKB-UHFFFAOYSA-N
XLogP7.79
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.96
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione (CID 11331580) is 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCN(CCCCCCN(CCCc1ccccc1)CCCN1C(=O)c2ccccc2C1=O)CCCc1ccccc1.
What is the InChIKey of 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione?
The InChIKey is ANHMENQCYCAXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H54N4O4/c51-43-39-25-9-10-26-40(39)44(52)49(43)35-17-33-47(31-15-23-37-19-5-3-6-20-37)29-13-1-2-14-30-48(32-16-24-38-21-7-4-8-22-38)34-18-36-50-45(53)41-27-11-12-28-42(41)46(50)54/h3-12,19-22,25-28H,1-2,13-18,23-24,29-36H2.
What are the key properties of 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione?
2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione has a molecular weight of 726.96 g/mol, XLogP of 7.79, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-[3-(1,3-dioxoisoindol-2-yl)propyl-(3-phenylpropyl)amino]hexyl-(3-phenylpropyl)amino]propyl]isoindole-1,3-dione is sourced from PubChem (CID 11331580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).