(4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone

C37H72N6O — CID 134582769

IUPAC(4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone
SMILESCC(C)(C)CN1CCC(N2CCN(C(C)(C)CCC(C)(C)CN3CCC(C(=O)N4CCN(C(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C37H72N6O/c1-34(2,3)29-38-19-13-32(14-20-38)40-21-27-43(28-22-40)37(9,10)16-15-36(7,8)30-39-17-11-31(12-18-39)33(44)41-23-25-42(26-24-41)35(4,5)6/h31-32H,11-30H2,1-10H3
InChIKeyPRUZUPYAFBQNHJ-UHFFFAOYSA-N
MW617.02 g/mol
LogP5.35
Rot. Bonds9

About (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone

(4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone (PubChem CID 134582769) has the molecular formula C37H72N6O and a molecular weight of 617.02 g/mol. Its IUPAC name is (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone.

Molecular Properties

Compound Name(4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone
PubChem CID134582769
Molecular FormulaC37H72N6O
Molecular Weight617.02 g/mol
Exact Mass616.58
IUPAC Name(4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone
SMILESCC(C)(C)CN1CCC(N2CCN(C(C)(C)CCC(C)(C)CN3CCC(C(=O)N4CCN(C(C)(C)C)CC4)CC3)CC2)CC1
InChIInChI=1S/C37H72N6O/c1-34(2,3)29-38-19-13-32(14-20-38)40-21-27-43(28-22-40)37(9,10)16-15-36(7,8)30-39-17-11-31(12-18-39)33(44)41-23-25-42(26-24-41)35(4,5)6/h31-32H,11-30H2,1-10H3
InChIKeyPRUZUPYAFBQNHJ-UHFFFAOYSA-N
XLogP5.35
TPSA36.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.02
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone?
The IUPAC name of (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone (CID 134582769) is (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone.
What is the SMILES notation for (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone?
The canonical SMILES for (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone is CC(C)(C)CN1CCC(N2CCN(C(C)(C)CCC(C)(C)CN3CCC(C(=O)N4CCN(C(C)(C)C)CC4)CC3)CC2)CC1.
What is the InChIKey of (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone?
The InChIKey is PRUZUPYAFBQNHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H72N6O/c1-34(2,3)29-38-19-13-32(14-20-38)40-21-27-43(28-22-40)37(9,10)16-15-36(7,8)30-39-17-11-31(12-18-39)33(44)41-23-25-42(26-24-41)35(4,5)6/h31-32H,11-30H2,1-10H3.
What are the key properties of (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone?
(4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone has a molecular weight of 617.02 g/mol, XLogP of 5.35, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylpiperazin-1-yl)-[1-[5-[4-[1-(2,2-dimethylpropyl)piperidin-4-yl]piperazin-1-yl]-2,2,5-trimethylhexyl]piperidin-4-yl]methanone is sourced from PubChem (CID 134582769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).