ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)

C37H52N6O2 — CID 144928657

IUPACethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)
SMILESCC.CC(=O)Cc1ccccn1.CC(=O)Cc1ccccn1.CCC.Cc1ccc([C@H]2CCC[C@H](c3ccc(C)nn3)C2)nn1
InChIInChI=1S/C16H20N4.2C8H9NO.C3H8.C2H6/c1-11-6-8-15(19-17-11)13-4-3-5-14(10-13)16-9-7-12(2)18-20-16;2*1-7(10)6-8-4-2-3-5-9-8;1-3-2;1-2/h6-9,13-14H,3-5,10H2,1-2H3;2*2-5H,6H2,1H3;3H2,1-2H3;1-2H3/t13-,14-;;;;/m0..../s1
InChIKeyHSUOWACKSSNNGU-UEZRWYIOSA-N
MW612.86 g/mol
LogP8.19
Rot. Bonds6

About ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)

ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one) (PubChem CID 144928657) has the molecular formula C37H52N6O2 and a molecular weight of 612.86 g/mol. Its IUPAC name is ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one).

Molecular Properties

Compound Nameethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)
PubChem CID144928657
Molecular FormulaC37H52N6O2
Molecular Weight612.86 g/mol
Exact Mass612.42
IUPAC Nameethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)
SMILESCC.CC(=O)Cc1ccccn1.CC(=O)Cc1ccccn1.CCC.Cc1ccc([C@H]2CCC[C@H](c3ccc(C)nn3)C2)nn1
InChIInChI=1S/C16H20N4.2C8H9NO.C3H8.C2H6/c1-11-6-8-15(19-17-11)13-4-3-5-14(10-13)16-9-7-12(2)18-20-16;2*1-7(10)6-8-4-2-3-5-9-8;1-3-2;1-2/h6-9,13-14H,3-5,10H2,1-2H3;2*2-5H,6H2,1H3;3H2,1-2H3;1-2H3/t13-,14-;;;;/m0..../s1
InChIKeyHSUOWACKSSNNGU-UEZRWYIOSA-N
XLogP8.19
TPSA111.48 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.86
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one) with MolForge

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Launch Full Analysis

Related Compounds

1-(5-Pyridazin-3-yl-2-pyridinyl)-3-[4-pyridazin-4-yl-3-(trifluoromethyl)phenyl]propan-2-one
CID 58447759
1-[5-(3-Fluorophenyl)-2-pyridinyl]-3-(5-methyl-6-pyridazin-4-yl-3-pyridinyl)propan-2-one
CID 58447778
1-[3-Fluoro-4-(2-fluoro-4-pyridinyl)phenyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one
CID 58447830
1-[4-Pyridazin-4-yl-3-(trifluoromethyl)phenyl]-3-(5-pyridin-2-yl-2-pyridinyl)propan-2-one
CID 58447864
1-[5-Fluoro-6-(2-fluoro-4-pyridinyl)-3-pyridinyl]-3-(5-pyridazin-3-yl-2-pyridinyl)propan-2-one
CID 58447886
N'-[2-(3-fluoro-5-pyridin-3-ylphenyl)propanoyl]-2-[3-methyl-5-(2-methyl-4-pyridinyl)phenyl]-N,N'-bis[4-(2-methyl-4-pyridinyl)phenyl]propanehydrazide
CID 67308254
Ethane;6-(1-methylpiperidin-4-yl)-3,4-bis[3-(trifluoromethyl)phenyl]pyridazine;4-(1-methylpiperidin-4-yl)-1-pyridin-4-yl-2-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 91227994
1-(5-Fluoro-2-pyridinyl)-4-[6-[3-[6-[4-(5-fluoro-2-pyridinyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
CID 123394818
1-(5-fluoro-2-pyridinyl)-4-[6-[(1S,3S)-3-[6-[4-(5-fluoro-2-pyridinyl)-3-oxobutyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]butan-2-one
CID 144928721
2-[6-(5-Fluoro-3-pyridinyl)cinnolin-3-yl]-1-(1-methylpiperidin-4-yl)ethanone
CID 148392285
1-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-3-[6-[(1S,3S)-3-[6-[3-[4-(3-fluoroazetidin-1-yl)-2-pyridinyl]-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 149266981
1-(5-fluoro-2-pyridinyl)-3-[6-[(1S,3S)-3-[6-[3-(5-fluoro-2-pyridinyl)-2-oxopropyl]pyridazin-3-yl]cyclohexyl]pyridazin-3-yl]propan-2-one
CID 157811226

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)?
The IUPAC name of ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one) (CID 144928657) is ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one).
What is the SMILES notation for ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)?
The canonical SMILES for ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one) is CC.CC(=O)Cc1ccccn1.CC(=O)Cc1ccccn1.CCC.Cc1ccc([C@H]2CCC[C@H](c3ccc(C)nn3)C2)nn1.
What is the InChIKey of ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)?
The InChIKey is HSUOWACKSSNNGU-UEZRWYIOSA-N. The full InChI is InChI=1S/C16H20N4.2C8H9NO.C3H8.C2H6/c1-11-6-8-15(19-17-11)13-4-3-5-14(10-13)16-9-7-12(2)18-20-16;2*1-7(10)6-8-4-2-3-5-9-8;1-3-2;1-2/h6-9,13-14H,3-5,10H2,1-2H3;2*2-5H,6H2,1H3;3H2,1-2H3;1-2H3/t13-,14-;;;;/m0..../s1.
What are the key properties of ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one)?
ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one) has a molecular weight of 612.86 g/mol, XLogP of 8.19, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-6-[(1S,3S)-3-(6-methylpyridazin-3-yl)cyclohexyl]pyridazine;propane;bis(1-pyridin-2-ylpropan-2-one) is sourced from PubChem (CID 144928657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).