2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione

C42H39N13O6 — CID 71741079

IUPAC2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(CN(Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIInChI=1S/C42H39N13O6/c56-37-31-10-1-2-11-32(31)38(57)53(37)19-7-16-50-25-28(43-46-50)22-49(23-29-26-51(47-44-29)17-8-20-54-39(58)33-12-3-4-13-34(33)40(54)59)24-30-27-52(48-45-30)18-9-21-55-41(60)35-14-5-6-15-36(35)42(55)61/h1-6,10-15,25-27H,7-9,16-24H2
InChIKeyRCQDSXFQPIJAAZ-UHFFFAOYSA-N
MW821.86 g/mol
LogP2.72
Rot. Bonds18

About 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione

2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione (PubChem CID 71741079) has the molecular formula C42H39N13O6 and a molecular weight of 821.86 g/mol. Its IUPAC name is 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione
PubChem CID71741079
Molecular FormulaC42H39N13O6
Molecular Weight821.86 g/mol
Exact Mass821.31
IUPAC Name2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1CCCn1cc(CN(Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1
InChIInChI=1S/C42H39N13O6/c56-37-31-10-1-2-11-32(31)38(57)53(37)19-7-16-50-25-28(43-46-50)22-49(23-29-26-51(47-44-29)17-8-20-54-39(58)33-12-3-4-13-34(33)40(54)59)24-30-27-52(48-45-30)18-9-21-55-41(60)35-14-5-6-15-36(35)42(55)61/h1-6,10-15,25-27H,7-9,16-24H2
InChIKeyRCQDSXFQPIJAAZ-UHFFFAOYSA-N
XLogP2.72
TPSA207.51 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500821.86
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The IUPAC name of 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione (CID 71741079) is 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCCn1cc(CN(Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)Cc2cn(CCCN3C(=O)c4ccccc4C3=O)nn2)nn1.
What is the InChIKey of 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
The InChIKey is RCQDSXFQPIJAAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H39N13O6/c56-37-31-10-1-2-11-32(31)38(57)53(37)19-7-16-50-25-28(43-46-50)22-49(23-29-26-51(47-44-29)17-8-20-54-39(58)33-12-3-4-13-34(33)40(54)59)24-30-27-52(48-45-30)18-9-21-55-41(60)35-14-5-6-15-36(35)42(55)61/h1-6,10-15,25-27H,7-9,16-24H2.
What are the key properties of 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione?
2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione has a molecular weight of 821.86 g/mol, XLogP of 2.72, 18 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[[bis[[1-[3-(1,3-dioxoisoindol-2-yl)propyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]propyl]isoindole-1,3-dione is sourced from PubChem (CID 71741079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).