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

C25H52N6 — CID 138551441

IUPAC1-methyl-2-[[(2S)-1-methyl-4-[(2R,5S)-5-(4-methylpiperazin-1-yl)hexan-2-yl]piperazin-2-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C)C(C[C@H]2CN([C@H](C)CC[C@H](C)N3CCN(C)CC3)CCN2C)C1
InChIInChI=1S/C25H52N6/c1-21(2)30-16-12-27(6)24(19-30)18-25-20-31(17-13-28(25)7)23(4)9-8-22(3)29-14-10-26(5)11-15-29/h21-25H,8-20H2,1-7H3/t22-,23+,24?,25-/m0/s1
InChIKeyJTASACKEDITOEZ-NPZNXQLHSA-N
MW436.73 g/mol
LogP1.82
Rot. Bonds8

About 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

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 (PubChem CID 138551441) has the molecular formula C25H52N6 and a molecular weight of 436.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-methyl-2-[[(2S)-1-methyl-4-[(2R,5S)-5-(4-methylpiperazin-1-yl)hexan-2-yl]piperazin-2-yl]methyl]-4-propan-2-ylpiperazine
PubChem CID138551441
Molecular FormulaC25H52N6
Molecular Weight436.73 g/mol
Exact Mass436.43
IUPAC Name1-methyl-2-[[(2S)-1-methyl-4-[(2R,5S)-5-(4-methylpiperazin-1-yl)hexan-2-yl]piperazin-2-yl]methyl]-4-propan-2-ylpiperazine
SMILESCC(C)N1CCN(C)C(C[C@H]2CN([C@H](C)CC[C@H](C)N3CCN(C)CC3)CCN2C)C1
InChIInChI=1S/C25H52N6/c1-21(2)30-16-12-27(6)24(19-30)18-25-20-31(17-13-28(25)7)23(4)9-8-22(3)29-14-10-26(5)11-15-29/h21-25H,8-20H2,1-7H3/t22-,23+,24?,25-/m0/s1
InChIKeyJTASACKEDITOEZ-NPZNXQLHSA-N
XLogP1.82
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.73
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N1CCN(C)C(C[C@H]2CN([C@H](C)CC[C@H](C)N3CCN(C)CC3)CCN2C)C1.
What is the InChIKey of 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?
The InChIKey is JTASACKEDITOEZ-NPZNXQLHSA-N. The full InChI is InChI=1S/C25H52N6/c1-21(2)30-16-12-27(6)24(19-30)18-25-20-31(17-13-28(25)7)23(4)9-8-22(3)29-14-10-26(5)11-15-29/h21-25H,8-20H2,1-7H3/t22-,23+,24?,25-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.73 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138551441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).