3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone

C16H28N2O — CID 120617962

IUPAC3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC3CCCCC32)CCN1
InChIInChI=1S/C16H28N2O/c1-12-11-14(8-9-17-12)16(19)18-10-4-6-13-5-2-3-7-15(13)18/h12-15,17H,2-11H2,1H3/t12-,13?,14-,15?/m0/s1
InChIKeyLODYWRAPIDWFPF-LQULJDIASA-N
MW264.41 g/mol
LogP2.56
Rot. Bonds1

About 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone

3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone (PubChem CID 120617962) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone.

Molecular Properties

Compound Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
PubChem CID120617962
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone
SMILESC[C@H]1C[C@@H](C(=O)N2CCCC3CCCCC32)CCN1
InChIInChI=1S/C16H28N2O/c1-12-11-14(8-9-17-12)16(19)18-10-4-6-13-5-2-3-7-15(13)18/h12-15,17H,2-11H2,1H3/t12-,13?,14-,15?/m0/s1
InChIKeyLODYWRAPIDWFPF-LQULJDIASA-N
XLogP2.56
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The IUPAC name of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone (CID 120617962) is 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone.
What is the SMILES notation for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The canonical SMILES for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone is C[C@H]1C[C@@H](C(=O)N2CCCC3CCCCC32)CCN1.
What is the InChIKey of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
The InChIKey is LODYWRAPIDWFPF-LQULJDIASA-N. The full InChI is InChI=1S/C16H28N2O/c1-12-11-14(8-9-17-12)16(19)18-10-4-6-13-5-2-3-7-15(13)18/h12-15,17H,2-11H2,1H3/t12-,13?,14-,15?/m0/s1.
What are the key properties of 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone?
3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone has a molecular weight of 264.41 g/mol, XLogP of 2.56, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl-[(2S,4S)-2-methylpiperidin-4-yl]methanone is sourced from PubChem (CID 120617962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).