1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one

C21H34N4O2 — CID 144717605

IUPAC1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one
SMILESCC.CC#CC(=O)N1CCN(C)CC1.CC#CC(=O)N1[C@@H]2CC[C@H]1CNC2
InChIInChI=1S/C10H14N2O.C9H14N2O.C2H6/c1-2-3-10(13)12-8-4-5-9(12)7-11-6-8;1-3-4-9(12)11-7-5-10(2)6-8-11;1-2/h8-9,11H,4-7H2,1H3;5-8H2,1-2H3;1-2H3/t8-,9+;;
InChIKeyADKHWHNWYJGUCD-DRJPZDRJSA-N
MW374.53 g/mol
LogP0.78
Rot. Bonds

About 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one

1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one (PubChem CID 144717605) has the molecular formula C21H34N4O2 and a molecular weight of 374.53 g/mol. Its IUPAC name is 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one.

Molecular Properties

Compound Name1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one
PubChem CID144717605
Molecular FormulaC21H34N4O2
Molecular Weight374.53 g/mol
Exact Mass374.27
IUPAC Name1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one
SMILESCC.CC#CC(=O)N1CCN(C)CC1.CC#CC(=O)N1[C@@H]2CC[C@H]1CNC2
InChIInChI=1S/C10H14N2O.C9H14N2O.C2H6/c1-2-3-10(13)12-8-4-5-9(12)7-11-6-8;1-3-4-9(12)11-7-5-10(2)6-8-11;1-2/h8-9,11H,4-7H2,1H3;5-8H2,1-2H3;1-2H3/t8-,9+;;
InChIKeyADKHWHNWYJGUCD-DRJPZDRJSA-N
XLogP0.78
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one?
The IUPAC name of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one (CID 144717605) is 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one.
What is the SMILES notation for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one?
The canonical SMILES for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one is CC.CC#CC(=O)N1CCN(C)CC1.CC#CC(=O)N1[C@@H]2CC[C@H]1CNC2.
What is the InChIKey of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one?
The InChIKey is ADKHWHNWYJGUCD-DRJPZDRJSA-N. The full InChI is InChI=1S/C10H14N2O.C9H14N2O.C2H6/c1-2-3-10(13)12-8-4-5-9(12)7-11-6-8;1-3-4-9(12)11-7-5-10(2)6-8-11;1-2/h8-9,11H,4-7H2,1H3;5-8H2,1-2H3;1-2H3/t8-,9+;;.
What are the key properties of 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one?
1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one has a molecular weight of 374.53 g/mol, XLogP of 0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-8-yl]but-2-yn-1-one;ethane;1-(4-methylpiperazin-1-yl)but-2-yn-1-one is sourced from PubChem (CID 144717605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).