2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine

C46H82N4O4 — CID 121248094

IUPAC2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine
SMILESCC(C)C1CC(Oc2cc(OC3CC(C(C)C)NC(C)(C)C3)c(OC3CC(C(C)C)NC(C)(C)C3)cc2OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C46H82N4O4/c1-27(2)35-17-31(23-43(9,10)47-35)51-39-21-41(53-33-19-37(29(5)6)49-45(13,14)25-33)42(54-34-20-38(30(7)8)50-46(15,16)26-34)22-40(39)52-32-18-36(28(3)4)48-44(11,12)24-32/h21-22,27-38,47-50H,17-20,23-26H2,1-16H3
InChIKeyPTYVMOXYCJDYJE-UHFFFAOYSA-N
MW755.19 g/mol
LogP9.42
Rot. Bonds12

About 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine

2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine (PubChem CID 121248094) has the molecular formula C46H82N4O4 and a molecular weight of 755.19 g/mol. Its IUPAC name is 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine.

Molecular Properties

Compound Name2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine
PubChem CID121248094
Molecular FormulaC46H82N4O4
Molecular Weight755.19 g/mol
Exact Mass754.63
IUPAC Name2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine
SMILESCC(C)C1CC(Oc2cc(OC3CC(C(C)C)NC(C)(C)C3)c(OC3CC(C(C)C)NC(C)(C)C3)cc2OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1
InChIInChI=1S/C46H82N4O4/c1-27(2)35-17-31(23-43(9,10)47-35)51-39-21-41(53-33-19-37(29(5)6)49-45(13,14)25-33)42(54-34-20-38(30(7)8)50-46(15,16)26-34)22-40(39)52-32-18-36(28(3)4)48-44(11,12)24-32/h21-22,27-38,47-50H,17-20,23-26H2,1-16H3
InChIKeyPTYVMOXYCJDYJE-UHFFFAOYSA-N
XLogP9.42
TPSA85.04 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.19
LogP ≤ 59.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine?
The IUPAC name of 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine (CID 121248094) is 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine.
What is the SMILES notation for 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine?
The canonical SMILES for 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine is CC(C)C1CC(Oc2cc(OC3CC(C(C)C)NC(C)(C)C3)c(OC3CC(C(C)C)NC(C)(C)C3)cc2OC2CC(C(C)C)NC(C)(C)C2)CC(C)(C)N1.
What is the InChIKey of 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine?
The InChIKey is PTYVMOXYCJDYJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H82N4O4/c1-27(2)35-17-31(23-43(9,10)47-35)51-39-21-41(53-33-19-37(29(5)6)49-45(13,14)25-33)42(54-34-20-38(30(7)8)50-46(15,16)26-34)22-40(39)52-32-18-36(28(3)4)48-44(11,12)24-32/h21-22,27-38,47-50H,17-20,23-26H2,1-16H3.
What are the key properties of 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine?
2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine has a molecular weight of 755.19 g/mol, XLogP of 9.42, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-propan-2-yl-4-[2,4,5-tris[(2,2-dimethyl-6-propan-2-ylpiperidin-4-yl)oxy]phenoxy]piperidine is sourced from PubChem (CID 121248094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).