3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one

C56H97N3O2 — CID 143317305

IUPAC3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one
SMILESC=C(OC1CC(C)(C)N(C)C(C)(C)C1)C(C)CC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(=C)CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)CC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C56H97N3O2/c1-38(40(3)61-46-36-54(18,19)59(24)55(20,21)37-46)30-56(39(2)25-42-31-50(10,11)57(22)51(12,13)32-42,47(60)28-43-33-52(14,15)58(23)53(16,17)34-43)35-41-26-44(48(4,5)6)29-45(27-41)49(7,8)9/h26-27,29,38,42-43,46H,2-3,25,28,30-37H2,1,4-24H3
InChIKeyQDZHNVFEPAGCAC-UHFFFAOYSA-N
MW844.41 g/mol
LogP13.72
Rot. Bonds13

About 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one

3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one (PubChem CID 143317305) has the molecular formula C56H97N3O2 and a molecular weight of 844.41 g/mol. Its IUPAC name is 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one.

Molecular Properties

Compound Name3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one
PubChem CID143317305
Molecular FormulaC56H97N3O2
Molecular Weight844.41 g/mol
Exact Mass843.76
IUPAC Name3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one
SMILESC=C(OC1CC(C)(C)N(C)C(C)(C)C1)C(C)CC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(=C)CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)CC1CC(C)(C)N(C)C(C)(C)C1
InChIInChI=1S/C56H97N3O2/c1-38(40(3)61-46-36-54(18,19)59(24)55(20,21)37-46)30-56(39(2)25-42-31-50(10,11)57(22)51(12,13)32-42,47(60)28-43-33-52(14,15)58(23)53(16,17)34-43)35-41-26-44(48(4,5)6)29-45(27-41)49(7,8)9/h26-27,29,38,42-43,46H,2-3,25,28,30-37H2,1,4-24H3
InChIKeyQDZHNVFEPAGCAC-UHFFFAOYSA-N
XLogP13.72
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.41
LogP ≤ 513.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one?
The IUPAC name of 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one (CID 143317305) is 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one.
What is the SMILES notation for 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one?
The canonical SMILES for 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one is C=C(OC1CC(C)(C)N(C)C(C)(C)C1)C(C)CC(Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1)(C(=C)CC1CC(C)(C)N(C)C(C)(C)C1)C(=O)CC1CC(C)(C)N(C)C(C)(C)C1.
What is the InChIKey of 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one?
The InChIKey is QDZHNVFEPAGCAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H97N3O2/c1-38(40(3)61-46-36-54(18,19)59(24)55(20,21)37-46)30-56(39(2)25-42-31-50(10,11)57(22)51(12,13)32-42,47(60)28-43-33-52(14,15)58(23)53(16,17)34-43)35-41-26-44(48(4,5)6)29-45(27-41)49(7,8)9/h26-27,29,38,42-43,46H,2-3,25,28,30-37H2,1,4-24H3.
What are the key properties of 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one?
3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one has a molecular weight of 844.41 g/mol, XLogP of 13.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-ditert-butylphenyl)methyl]-5-methyl-1-(1,2,2,6,6-pentamethylpiperidin-4-yl)-6-(1,2,2,6,6-pentamethylpiperidin-4-yl)oxy-3-[3-(1,2,2,6,6-pentamethylpiperidin-4-yl)prop-1-en-2-yl]hept-6-en-2-one is sourced from PubChem (CID 143317305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).