(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine

C25H30N2 — CID 7353370

IUPAC(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine
SMILESC#C[C@@H]1CN(C23CC4CC(CC(C4)C2)C3)C[C@H](C#C)N1Cc1ccccc1
InChIInChI=1S/C25H30N2/c1-3-23-17-26(25-13-20-10-21(14-25)12-22(11-20)15-25)18-24(4-2)27(23)16-19-8-6-5-7-9-19/h1-2,5-9,20-24H,10-18H2/t20?,21?,22?,23-,24+,25?
InChIKeyRZPRZMVXVOSGBW-VSWHNUGGSA-N
MW358.53 g/mol
LogP3.78
Rot. Bonds3

About (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine

(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine (PubChem CID 7353370) has the molecular formula C25H30N2 and a molecular weight of 358.53 g/mol. Its IUPAC name is (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine.

Molecular Properties

Compound Name(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine
PubChem CID7353370
Molecular FormulaC25H30N2
Molecular Weight358.53 g/mol
Exact Mass358.24
IUPAC Name(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine
SMILESC#C[C@@H]1CN(C23CC4CC(CC(C4)C2)C3)C[C@H](C#C)N1Cc1ccccc1
InChIInChI=1S/C25H30N2/c1-3-23-17-26(25-13-20-10-21(14-25)12-22(11-20)15-25)18-24(4-2)27(23)16-19-8-6-5-7-9-19/h1-2,5-9,20-24H,10-18H2/t20?,21?,22?,23-,24+,25?
InChIKeyRZPRZMVXVOSGBW-VSWHNUGGSA-N
XLogP3.78
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.53
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-benzyl-2-azatricyclo[3.3.1.13,7]decan-1-ol
CID 56665110
1-adamantyl-(9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 171941569
(1R,5S)-3-benzyl-1-ethynyl-3-azabicyclo[3.1.0]hexane
CID 176599673
(1'R,5'S)-3'-benzylspiro[1,3-dioxolane-2,7'-3-azabicyclo[3.3.1]nonane]
CID 71514471
1-benzyl-2-ethynyl-1-azaspiro[2.4]heptane
CID 53387934
(2S,6R)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine-1,4-diium
CID 7353369
5-(1-adamantyl)-2-benzylisoindole-1,3-dione
CID 3961329
2-benzyl-1-methyl-2-azabicyclo[2.1.1]hexane
CID 11389846
(1S,5S)-3-benzyl-3,6-diazabicyclo[3.1.1]heptane
CID 98061344
(1S,5S)-3-benzyl-3-azabicyclo[3.1.0]hexane
CID 98048046
(1R,5S)-8-benzyl-3-chloro-8-azabicyclo[3.2.1]octane
CID 13382844
ethyl 2-benzyl-8-ethyl-3,4-dimethyl-2-azabicyclo[2.2.2]oct-7-ene-6-carboxylate
CID 19097415

Frequently Asked Questions

What is the IUPAC name of (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine?
The IUPAC name of (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine (CID 7353370) is (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine.
What is the SMILES notation for (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine?
The canonical SMILES for (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine is C#C[C@@H]1CN(C23CC4CC(CC(C4)C2)C3)C[C@H](C#C)N1Cc1ccccc1.
What is the InChIKey of (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine?
The InChIKey is RZPRZMVXVOSGBW-VSWHNUGGSA-N. The full InChI is InChI=1S/C25H30N2/c1-3-23-17-26(25-13-20-10-21(14-25)12-22(11-20)15-25)18-24(4-2)27(23)16-19-8-6-5-7-9-19/h1-2,5-9,20-24H,10-18H2/t20?,21?,22?,23-,24+,25?.
What are the key properties of (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine?
(2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine has a molecular weight of 358.53 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-4-(1-adamantyl)-1-benzyl-2,6-diethynylpiperazine is sourced from PubChem (CID 7353370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).