[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

C16H28N2O — CID 11890050

IUPAC[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CC[C@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C16H28N2O/c1-17-8-10-18(11-9-17)16(19)15-7-6-13-4-2-3-5-14(13)12-15/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1
InChIKeyREEXLUPAQCTOLF-KFWWJZLASA-N
MW264.41 g/mol
LogP2.37
Rot. Bonds1

About [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone

[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 11890050) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID11890050
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@H]2CC[C@H]3CCCC[C@@H]3C2)CC1
InChIInChI=1S/C16H28N2O/c1-17-8-10-18(11-9-17)16(19)15-7-6-13-4-2-3-5-14(13)12-15/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1
InChIKeyREEXLUPAQCTOLF-KFWWJZLASA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-pyrrolidin-1-ylmethanone
CID 109145589
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107406843
cyclobutyl-(4-methylpiperazin-1-yl)methanone;ethane
CID 176666855
[(1S,3S)-3-fluorocyclohexyl]-(4-methylpiperazin-1-yl)methanone
CID 129349020
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-(9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl)methanone
CID 75432919
1-[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]ethanone
CID 168881895
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-[3-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 109480175
[4-(4-methylpiperazine-1-carbonyl)cyclohexyl]-(4-methylpiperidin-1-yl)methanone
CID 109146216
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl-[3-(aminomethyl)-4-methylpiperidin-1-yl]methanone
CID 114960256
1-[4-[4-(4-acetylpiperazine-1-carbonyl)cyclohexanecarbonyl]piperazin-1-yl]ethanone
CID 2375184
1-[4-[3-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]piperidin-1-yl]ethanone
CID 56879136
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-(4-methyl-1,4-diazepan-1-yl)methanone
CID 43209381

Frequently Asked Questions

What is the IUPAC name of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone (CID 11890050) is [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@H]2CC[C@H]3CCCC[C@@H]3C2)CC1.
What is the InChIKey of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is REEXLUPAQCTOLF-KFWWJZLASA-N. The full InChI is InChI=1S/C16H28N2O/c1-17-8-10-18(11-9-17)16(19)15-7-6-13-4-2-3-5-14(13)12-15/h13-15H,2-12H2,1H3/t13-,14-,15+/m1/s1.
What are the key properties of [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone?
[(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 264.41 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4aR,8aR)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 11890050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).