2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

C34H58N6O6 — CID 54145976

IUPAC2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC1(C)CC(NCC(O)CN2C(=O)C3CC4C(=O)N(CC(O)CNC5CC(C)(C)NC(C)(C)C5)C(=O)C4CC3C2=O)CC(C)(C)N1
InChIInChI=1S/C34H58N6O6/c1-31(2)11-19(12-32(3,4)37-31)35-15-21(41)17-39-27(43)23-9-25-26(10-24(23)28(39)44)30(46)40(29(25)45)18-22(42)16-36-20-13-33(5,6)38-34(7,8)14-20/h19-26,35-38,41-42H,9-18H2,1-8H3
InChIKeySHQISSMCZRTTPC-UHFFFAOYSA-N
MW646.87 g/mol
LogP0.50
Rot. Bonds10

About 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone

2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (PubChem CID 54145976) has the molecular formula C34H58N6O6 and a molecular weight of 646.87 g/mol. Its IUPAC name is 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.

Molecular Properties

Compound Name2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
PubChem CID54145976
Molecular FormulaC34H58N6O6
Molecular Weight646.87 g/mol
Exact Mass646.44
IUPAC Name2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
SMILESCC1(C)CC(NCC(O)CN2C(=O)C3CC4C(=O)N(CC(O)CNC5CC(C)(C)NC(C)(C)C5)C(=O)C4CC3C2=O)CC(C)(C)N1
InChIInChI=1S/C34H58N6O6/c1-31(2)11-19(12-32(3,4)37-31)35-15-21(41)17-39-27(43)23-9-25-26(10-24(23)28(39)44)30(46)40(29(25)45)18-22(42)16-36-20-13-33(5,6)38-34(7,8)14-20/h19-26,35-38,41-42H,9-18H2,1-8H3
InChIKeySHQISSMCZRTTPC-UHFFFAOYSA-N
XLogP0.50
TPSA163.34 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.87
LogP ≤ 50.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The IUPAC name of 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone (CID 54145976) is 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone.
What is the SMILES notation for 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The canonical SMILES for 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is CC1(C)CC(NCC(O)CN2C(=O)C3CC4C(=O)N(CC(O)CNC5CC(C)(C)NC(C)(C)C5)C(=O)C4CC3C2=O)CC(C)(C)N1.
What is the InChIKey of 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
The InChIKey is SHQISSMCZRTTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58N6O6/c1-31(2)11-19(12-32(3,4)37-31)35-15-21(41)17-39-27(43)23-9-25-26(10-24(23)28(39)44)30(46)40(29(25)45)18-22(42)16-36-20-13-33(5,6)38-34(7,8)14-20/h19-26,35-38,41-42H,9-18H2,1-8H3.
What are the key properties of 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone?
2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone has a molecular weight of 646.87 g/mol, XLogP of 0.50, 10 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[2-hydroxy-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propyl]-3a,4,4a,7a,8,8a-hexahydropyrrolo[3,4-f]isoindole-1,3,5,7-tetrone is sourced from PubChem (CID 54145976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).