2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane

C21H42N6 — CID 123807053

IUPAC2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC1CN(CCN2CC3CC2CN3CCN2CCN(C)CC2)C(C)CN1C
InChIInChI=1S/C21H42N6/c1-18-15-25(19(2)14-23(18)4)11-12-27-17-20-13-21(27)16-26(20)10-9-24-7-5-22(3)6-8-24/h18-21H,5-17H2,1-4H3
InChIKeyIHFUDVSVFWSMLF-UHFFFAOYSA-N
MW378.61 g/mol
LogP0.02
Rot. Bonds6

About 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane

2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 123807053) has the molecular formula C21H42N6 and a molecular weight of 378.61 g/mol. Its IUPAC name is 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID123807053
Molecular FormulaC21H42N6
Molecular Weight378.61 g/mol
Exact Mass378.35
IUPAC Name2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC1CN(CCN2CC3CC2CN3CCN2CCN(C)CC2)C(C)CN1C
InChIInChI=1S/C21H42N6/c1-18-15-25(19(2)14-23(18)4)11-12-27-17-20-13-21(27)16-26(20)10-9-24-7-5-22(3)6-8-24/h18-21H,5-17H2,1-4H3
InChIKeyIHFUDVSVFWSMLF-UHFFFAOYSA-N
XLogP0.02
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.61
LogP ≤ 50.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1,4-bis[[(2S)-1-methylpyrrolidin-2-yl]methyl]piperazine
CID 57823209
2-Methyl-5-(1-methylpiperidin-4-yl)-2,5-diazabicyclo[2.2.1]heptane
CID 59229858
2-(1-Ethylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 70996973
1-(1-Methylpiperidin-4-yl)-4-[1-(1-methylpyrrolidin-2-yl)-2-(1-propan-2-ylpiperidin-2-yl)pyrrolidin-2-yl]piperazine
CID 91261385
1-(1-Piperidin-1-yl-3,4-dipyrrolidin-1-ylbutan-2-yl)piperidine
CID 123853107
N-methyl-1-propan-2-yl-N-[3-(4-pyrrolidin-1-ylpiperidin-1-yl)butyl]pyrrolidin-3-amine
CID 130427055
(1S,4S)-2-methyl-5-[5-(4-propan-2-ylpiperazin-1-yl)pentan-2-yl]-2,5-diazabicyclo[2.2.1]heptane
CID 131971983
(2S)-1-methyl-2-[(1-methyl-4-propan-2-ylpiperazin-2-yl)methyl]-6-[[(2R)-1-methyl-4-propan-2-ylpiperazin-2-yl]methyl]-4-propan-2-ylpiperazine
CID 138551332
1-methyl-2-[[(2S)-1-methyl-4-[(2R,5S)-5-(4-methylpiperazin-1-yl)hexan-2-yl]piperazin-2-yl]methyl]-4-propan-2-ylpiperazine
CID 138551441
(1S,4S)-2-(1-butylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 142307768
Ethane;2-(1-ethylpiperidin-4-yl)-5-methyl-2,5-diazabicyclo[2.2.1]heptane
CID 143122057
1-Methyl-2-(piperidin-1-ylmethyl)piperidine;1-[(1-methylpyrrolidin-2-yl)methyl]piperidine;1-methyl-2-(pyrrolidin-1-ylmethyl)piperidine
CID 143456779

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 123807053) is 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane is CC1CN(CCN2CC3CC2CN3CCN2CCN(C)CC2)C(C)CN1C.
What is the InChIKey of 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is IHFUDVSVFWSMLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N6/c1-18-15-25(19(2)14-23(18)4)11-12-27-17-20-13-21(27)16-26(20)10-9-24-7-5-22(3)6-8-24/h18-21H,5-17H2,1-4H3.
What are the key properties of 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 378.61 g/mol, XLogP of 0.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylpiperazin-1-yl)ethyl]-5-[2-(2,4,5-trimethylpiperazin-1-yl)ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 123807053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).