1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone

C17H23NO — CID 102726719

IUPAC1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO/c1-13(19)14-8-10-16(11-9-14)18-12-4-6-15-5-2-3-7-17(15)18/h8-11,15,17H,2-7,12H2,1H3/t15-,17-/m1/s1
InChIKeyHSNIBIMTYMUFGM-NVXWUHKLSA-N
MW257.38 g/mol
LogP4.05
Rot. Bonds2

About 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone

1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone (PubChem CID 102726719) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone
PubChem CID102726719
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone
SMILESCC(=O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C17H23NO/c1-13(19)14-8-10-16(11-9-14)18-12-4-6-15-5-2-3-7-17(15)18/h8-11,15,17H,2-7,12H2,1H3/t15-,17-/m1/s1
InChIKeyHSNIBIMTYMUFGM-NVXWUHKLSA-N
XLogP4.05
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone?
The IUPAC name of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone (CID 102726719) is 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone?
The canonical SMILES for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone is CC(=O)c1ccc(N2CCC[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone?
The InChIKey is HSNIBIMTYMUFGM-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H23NO/c1-13(19)14-8-10-16(11-9-14)18-12-4-6-15-5-2-3-7-17(15)18/h8-11,15,17H,2-7,12H2,1H3/t15-,17-/m1/s1.
What are the key properties of 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone?
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone has a molecular weight of 257.38 g/mol, XLogP of 4.05, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]phenyl]ethanone is sourced from PubChem (CID 102726719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).