(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine

C25H50N4 — CID 134603103

IUPAC(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine
SMILESC[C@@H]1CCN(C)C[C@@H]1CCN1C[C@H](CCN2CCN(C)[C@@H](C)C2)[C@H](C)C(C)(C)C1
InChIInChI=1S/C25H50N4/c1-20-8-11-26(6)17-23(20)9-13-29-18-24(22(3)25(4,5)19-29)10-12-28-15-14-27(7)21(2)16-28/h20-24H,8-19H2,1-7H3/t20-,21+,22+,23+,24+/m1/s1
InChIKeyKTAYFPKKKBJLJM-DFWAIWNTSA-N
MW406.70 g/mol
LogP3.58
Rot. Bonds6

About (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine

(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine (PubChem CID 134603103) has the molecular formula C25H50N4 and a molecular weight of 406.70 g/mol. Its IUPAC name is (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine.

Molecular Properties

Compound Name(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine
PubChem CID134603103
Molecular FormulaC25H50N4
Molecular Weight406.70 g/mol
Exact Mass406.40
IUPAC Name(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine
SMILESC[C@@H]1CCN(C)C[C@@H]1CCN1C[C@H](CCN2CCN(C)[C@@H](C)C2)[C@H](C)C(C)(C)C1
InChIInChI=1S/C25H50N4/c1-20-8-11-26(6)17-23(20)9-13-29-18-24(22(3)25(4,5)19-29)10-12-28-15-14-27(7)21(2)16-28/h20-24H,8-19H2,1-7H3/t20-,21+,22+,23+,24+/m1/s1
InChIKeyKTAYFPKKKBJLJM-DFWAIWNTSA-N
XLogP3.58
TPSA12.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.70
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine?
The IUPAC name of (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine (CID 134603103) is (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine.
What is the SMILES notation for (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine?
The canonical SMILES for (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine is C[C@@H]1CCN(C)C[C@@H]1CCN1C[C@H](CCN2CCN(C)[C@@H](C)C2)[C@H](C)C(C)(C)C1.
What is the InChIKey of (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine?
The InChIKey is KTAYFPKKKBJLJM-DFWAIWNTSA-N. The full InChI is InChI=1S/C25H50N4/c1-20-8-11-26(6)17-23(20)9-13-29-18-24(22(3)25(4,5)19-29)10-12-28-15-14-27(7)21(2)16-28/h20-24H,8-19H2,1-7H3/t20-,21+,22+,23+,24+/m1/s1.
What are the key properties of (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine?
(2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine has a molecular weight of 406.70 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(3R,4S)-1-[2-[(3R,4R)-1,4-dimethylpiperidin-3-yl]ethyl]-4,5,5-trimethylpiperidin-3-yl]ethyl]-1,2-dimethylpiperazine is sourced from PubChem (CID 134603103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).