3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one

C55H105N7O — CID 70511721

IUPAC3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one
SMILESCN1C(C)(C)CC(C2CC(C3CC(C)(C)N(C)C(C)(C)C3)(C3CC(C)(C)N(C)C(C)(C)C3)NC(C3CC(C)(C)N(C)C(C)(C)C3)(C3CC(C)(C)N(C)C(C)(C)C3)C(=O)N2)CC1(C)C
InChIInChI=1S/C55H105N7O/c1-44(2)26-37(27-45(3,4)58(44)21)42-36-54(38-28-46(5,6)59(22)47(7,8)29-38,39-30-48(9,10)60(23)49(11,12)31-39)57-55(43(63)56-42,40-32-50(13,14)61(24)51(15,16)33-40)41-34-52(17,18)62(25)53(19,20)35-41/h37-42,57H,26-36H2,1-25H3,(H,56,63)
InChIKeyWHXBDFFPPWKFFV-UHFFFAOYSA-N
MW880.49 g/mol
LogP10.44
Rot. Bonds5

About 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one

3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one (PubChem CID 70511721) has the molecular formula C55H105N7O and a molecular weight of 880.49 g/mol. Its IUPAC name is 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one.

Molecular Properties

Compound Name3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one
PubChem CID70511721
Molecular FormulaC55H105N7O
Molecular Weight880.49 g/mol
Exact Mass879.84
IUPAC Name3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one
SMILESCN1C(C)(C)CC(C2CC(C3CC(C)(C)N(C)C(C)(C)C3)(C3CC(C)(C)N(C)C(C)(C)C3)NC(C3CC(C)(C)N(C)C(C)(C)C3)(C3CC(C)(C)N(C)C(C)(C)C3)C(=O)N2)CC1(C)C
InChIInChI=1S/C55H105N7O/c1-44(2)26-37(27-45(3,4)58(44)21)42-36-54(38-28-46(5,6)59(22)47(7,8)29-38,39-30-48(9,10)60(23)49(11,12)31-39)57-55(43(63)56-42,40-32-50(13,14)61(24)51(15,16)33-40)41-34-52(17,18)62(25)53(19,20)35-41/h37-42,57H,26-36H2,1-25H3,(H,56,63)
InChIKeyWHXBDFFPPWKFFV-UHFFFAOYSA-N
XLogP10.44
TPSA57.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.49
LogP ≤ 510.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one?
The IUPAC name of 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one (CID 70511721) is 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one.
What is the SMILES notation for 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one?
The canonical SMILES for 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one is CN1C(C)(C)CC(C2CC(C3CC(C)(C)N(C)C(C)(C)C3)(C3CC(C)(C)N(C)C(C)(C)C3)NC(C3CC(C)(C)N(C)C(C)(C)C3)(C3CC(C)(C)N(C)C(C)(C)C3)C(=O)N2)CC1(C)C.
What is the InChIKey of 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one?
The InChIKey is WHXBDFFPPWKFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H105N7O/c1-44(2)26-37(27-45(3,4)58(44)21)42-36-54(38-28-46(5,6)59(22)47(7,8)29-38,39-30-48(9,10)60(23)49(11,12)31-39)57-55(43(63)56-42,40-32-50(13,14)61(24)51(15,16)33-40)41-34-52(17,18)62(25)53(19,20)35-41/h37-42,57H,26-36H2,1-25H3,(H,56,63).
What are the key properties of 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one?
3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one has a molecular weight of 880.49 g/mol, XLogP of 10.44, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5,5,7-pentakis(1,2,2,6,6-pentamethylpiperidin-4-yl)-1,4-diazepan-2-one is sourced from PubChem (CID 70511721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).