2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine

C21H35N9 — CID 162407410

IUPAC2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine
SMILESCC1CCN=C1C1NC(C2=NCCN2C)C(C2=NCCN2C)NC1C1=NCCN1C
InChIInChI=1S/C21H35N9/c1-13-5-6-22-14(13)15-16(19-23-7-10-28(19)2)27-18(21-25-9-12-30(21)4)17(26-15)20-24-8-11-29(20)3/h13,15-18,26-27H,5-12H2,1-4H3
InChIKeyDINGLFZBFNDTPC-UHFFFAOYSA-N
MW413.57 g/mol
LogP-0.83
Rot. Bonds4

About 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine

2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine (PubChem CID 162407410) has the molecular formula C21H35N9 and a molecular weight of 413.57 g/mol. Its IUPAC name is 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine.

Molecular Properties

Compound Name2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine
PubChem CID162407410
Molecular FormulaC21H35N9
Molecular Weight413.57 g/mol
Exact Mass413.30
IUPAC Name2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine
SMILESCC1CCN=C1C1NC(C2=NCCN2C)C(C2=NCCN2C)NC1C1=NCCN1C
InChIInChI=1S/C21H35N9/c1-13-5-6-22-14(13)15-16(19-23-7-10-28(19)2)27-18(21-25-9-12-30(21)4)17(26-15)20-24-8-11-29(20)3/h13,15-18,26-27H,5-12H2,1-4H3
InChIKeyDINGLFZBFNDTPC-UHFFFAOYSA-N
XLogP-0.83
TPSA83.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.57
LogP ≤ 5-0.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine?
The IUPAC name of 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine (CID 162407410) is 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine.
What is the SMILES notation for 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine?
The canonical SMILES for 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine is CC1CCN=C1C1NC(C2=NCCN2C)C(C2=NCCN2C)NC1C1=NCCN1C.
What is the InChIKey of 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine?
The InChIKey is DINGLFZBFNDTPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N9/c1-13-5-6-22-14(13)15-16(19-23-7-10-28(19)2)27-18(21-25-9-12-30(21)4)17(26-15)20-24-8-11-29(20)3/h13,15-18,26-27H,5-12H2,1-4H3.
What are the key properties of 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine?
2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine has a molecular weight of 413.57 g/mol, XLogP of -0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-tris(1-methyl-4,5-dihydroimidazol-2-yl)-6-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)piperazine is sourced from PubChem (CID 162407410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).