tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol

C33H74N4O2 — CID 159375994

IUPACtris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol
SMILESC1CCNCC1.C1CN(C2COC2)CCN1.CC(C)C.CC(C)C.CC(C)C.CCC(CO)C1CCNCC1
InChIInChI=1S/C9H19NO.C7H14N2O.C5H11N.3C4H10/c1-2-8(7-11)9-3-5-10-6-4-9;1-3-9(4-2-8-1)7-5-10-6-7;1-2-4-6-5-3-1;3*1-4(2)3/h8-11H,2-7H2,1H3;7-8H,1-6H2;6H,1-5H2;3*4H,1-3H3
InChIKeyLKIBNXUMJIUGSO-UHFFFAOYSA-N
MW558.98 g/mol
LogP6.04
Rot. Bonds4

About tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol

tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol (PubChem CID 159375994) has the molecular formula C33H74N4O2 and a molecular weight of 558.98 g/mol. Its IUPAC name is tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol.

Molecular Properties

Compound Nametris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol
PubChem CID159375994
Molecular FormulaC33H74N4O2
Molecular Weight558.98 g/mol
Exact Mass558.58
IUPAC Nametris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol
SMILESC1CCNCC1.C1CN(C2COC2)CCN1.CC(C)C.CC(C)C.CC(C)C.CCC(CO)C1CCNCC1
InChIInChI=1S/C9H19NO.C7H14N2O.C5H11N.3C4H10/c1-2-8(7-11)9-3-5-10-6-4-9;1-3-9(4-2-8-1)7-5-10-6-7;1-2-4-6-5-3-1;3*1-4(2)3/h8-11H,2-7H2,1H3;7-8H,1-6H2;6H,1-5H2;3*4H,1-3H3
InChIKeyLKIBNXUMJIUGSO-UHFFFAOYSA-N
XLogP6.04
TPSA68.79 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.98
LogP ≤ 56.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol?
The IUPAC name of tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol (CID 159375994) is tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol.
What is the SMILES notation for tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol?
The canonical SMILES for tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol is C1CCNCC1.C1CN(C2COC2)CCN1.CC(C)C.CC(C)C.CC(C)C.CCC(CO)C1CCNCC1.
What is the InChIKey of tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol?
The InChIKey is LKIBNXUMJIUGSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO.C7H14N2O.C5H11N.3C4H10/c1-2-8(7-11)9-3-5-10-6-4-9;1-3-9(4-2-8-1)7-5-10-6-7;1-2-4-6-5-3-1;3*1-4(2)3/h8-11H,2-7H2,1H3;7-8H,1-6H2;6H,1-5H2;3*4H,1-3H3.
What are the key properties of tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol?
tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol has a molecular weight of 558.98 g/mol, XLogP of 6.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-methylpropane);1-(oxetan-3-yl)piperazine;piperidine;2-piperidin-4-ylbutan-1-ol is sourced from PubChem (CID 159375994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).