1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine

C36H73N7 — CID 155296859

IUPAC1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine
SMILESCC(C)(C)N1CCC(CN2CCN(C(C)(C)CC3CN(CCN4CCN(C(C)(C)C)CC4)CCN3C(C)(C)C)CC2)CC1
InChIInChI=1S/C36H73N7/c1-33(2,3)40-14-12-31(13-15-40)29-38-20-25-42(26-21-38)36(10,11)28-32-30-39(22-27-43(32)35(7,8)9)17-16-37-18-23-41(24-19-37)34(4,5)6/h31-32H,12-30H2,1-11H3
InChIKeyXSTVITRABZKNAH-UHFFFAOYSA-N
MW604.03 g/mol
LogP4.48
Rot. Bonds8

About 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine

1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine (PubChem CID 155296859) has the molecular formula C36H73N7 and a molecular weight of 604.03 g/mol. Its IUPAC name is 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine.

Molecular Properties

Compound Name1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine
PubChem CID155296859
Molecular FormulaC36H73N7
Molecular Weight604.03 g/mol
Exact Mass603.59
IUPAC Name1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine
SMILESCC(C)(C)N1CCC(CN2CCN(C(C)(C)CC3CN(CCN4CCN(C(C)(C)C)CC4)CCN3C(C)(C)C)CC2)CC1
InChIInChI=1S/C36H73N7/c1-33(2,3)40-14-12-31(13-15-40)29-38-20-25-42(26-21-38)36(10,11)28-32-30-39(22-27-43(32)35(7,8)9)17-16-37-18-23-41(24-19-37)34(4,5)6/h31-32H,12-30H2,1-11H3
InChIKeyXSTVITRABZKNAH-UHFFFAOYSA-N
XLogP4.48
TPSA22.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.03
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine?
The IUPAC name of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine (CID 155296859) is 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine.
What is the SMILES notation for 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine?
The canonical SMILES for 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine is CC(C)(C)N1CCC(CN2CCN(C(C)(C)CC3CN(CCN4CCN(C(C)(C)C)CC4)CCN3C(C)(C)C)CC2)CC1.
What is the InChIKey of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine?
The InChIKey is XSTVITRABZKNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H73N7/c1-33(2,3)40-14-12-31(13-15-40)29-38-20-25-42(26-21-38)36(10,11)28-32-30-39(22-27-43(32)35(7,8)9)17-16-37-18-23-41(24-19-37)34(4,5)6/h31-32H,12-30H2,1-11H3.
What are the key properties of 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine?
1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine has a molecular weight of 604.03 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-[2-(4-tert-butylpiperazin-1-yl)ethyl]-2-[2-[4-[(1-tert-butylpiperidin-4-yl)methyl]piperazin-1-yl]-2-methylpropyl]piperazine is sourced from PubChem (CID 155296859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).