1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one

C17H24N2O — CID 115938932

IUPAC1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCCC3CCCCC32)cn1
InChIInChI=1S/C17H24N2O/c1-2-17(20)15-10-9-14(12-18-15)19-11-5-7-13-6-3-4-8-16(13)19/h9-10,12-13,16H,2-8,11H2,1H3
InChIKeyLACLMHYXEOOHOF-UHFFFAOYSA-N
MW272.39 g/mol
LogP3.83
Rot. Bonds3

About 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one

1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one (PubChem CID 115938932) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one.

Molecular Properties

Compound Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one
PubChem CID115938932
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one
SMILESCCC(=O)c1ccc(N2CCCC3CCCCC32)cn1
InChIInChI=1S/C17H24N2O/c1-2-17(20)15-10-9-14(12-18-15)19-11-5-7-13-6-3-4-8-16(13)19/h9-10,12-13,16H,2-8,11H2,1H3
InChIKeyLACLMHYXEOOHOF-UHFFFAOYSA-N
XLogP3.83
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one?
The IUPAC name of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one (CID 115938932) is 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one.
What is the SMILES notation for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one?
The canonical SMILES for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one is CCC(=O)c1ccc(N2CCCC3CCCCC32)cn1.
What is the InChIKey of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one?
The InChIKey is LACLMHYXEOOHOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O/c1-2-17(20)15-10-9-14(12-18-15)19-11-5-7-13-6-3-4-8-16(13)19/h9-10,12-13,16H,2-8,11H2,1H3.
What are the key properties of 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one?
1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one has a molecular weight of 272.39 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyridinyl]propan-1-one is sourced from PubChem (CID 115938932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).