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

C20H24N2O2 — CID 95588154

IUPAC1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one
SMILESO=C(Cn1ccc(=O)c2ccccc21)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H24N2O2/c23-19-10-12-21(18-8-4-3-7-17(18)19)14-20(24)22-11-9-15-5-1-2-6-16(15)13-22/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11,13-14H2/t15-,16+/m0/s1
InChIKeyKIEKIZTUAAZXQH-JKSUJKDBSA-N
MW324.42 g/mol
LogP3.04
Rot. Bonds2

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

1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one (PubChem CID 95588154) has the molecular formula C20H24N2O2 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one.

Molecular Properties

Compound Name1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one
PubChem CID95588154
Molecular FormulaC20H24N2O2
Molecular Weight324.42 g/mol
Exact Mass324.18
IUPAC Name1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one
SMILESO=C(Cn1ccc(=O)c2ccccc21)N1CC[C@@H]2CCCC[C@@H]2C1
InChIInChI=1S/C20H24N2O2/c23-19-10-12-21(18-8-4-3-7-17(18)19)14-20(24)22-11-9-15-5-1-2-6-16(15)13-22/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11,13-14H2/t15-,16+/m0/s1
InChIKeyKIEKIZTUAAZXQH-JKSUJKDBSA-N
XLogP3.04
TPSA42.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

1-[2-[(3R)-3-aminopiperidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 124622920
1-[2-[3-(4-fluorophenyl)pyrrolidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 91767931
4-[(3R)-1-[2-(4-oxoquinolin-1-yl)acetyl]piperidin-3-yl]benzoic acid
CID 97194322
1-[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489829
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]-3-ethylquinazoline-2,4-dione
CID 9490062
2-[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]isoindole-1,3-dione
CID 9017520
1-[2-oxo-2-[(2R)-2-propanoylpiperidin-1-yl]ethyl]quinolin-4-one
CID 97330448
3-methyl-1-[2-(4-oxoquinolin-1-yl)acetyl]azetidine-3-carboxamide
CID 138002600
1-[2-[(2S)-2,4-dimethylpiperazin-1-yl]-2-oxoethyl]quinolin-4-one
CID 97093863
1-[2-[2-(methylaminomethyl)pyrrolidin-1-yl]-2-oxoethyl]quinolin-4-one;hydrochloride
CID 119650725
1-[2-[3-(2-fluorophenoxy)azetidin-1-yl]-2-oxoethyl]quinolin-4-one
CID 90651811
1-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-(2-methoxycarbazol-9-yl)ethanone
CID 69351214

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one?
The IUPAC name of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one (CID 95588154) is 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one.
What is the SMILES notation for 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one?
The canonical SMILES for 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one is O=C(Cn1ccc(=O)c2ccccc21)N1CC[C@@H]2CCCC[C@@H]2C1.
What is the InChIKey of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one?
The InChIKey is KIEKIZTUAAZXQH-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H24N2O2/c23-19-10-12-21(18-8-4-3-7-17(18)19)14-20(24)22-11-9-15-5-1-2-6-16(15)13-22/h3-4,7-8,10,12,15-16H,1-2,5-6,9,11,13-14H2/t15-,16+/m0/s1.
What are the key properties of 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one?
1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one has a molecular weight of 324.42 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl]quinolin-4-one is sourced from PubChem (CID 95588154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).