[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

C21H24N2O4 — CID 9346091

IUPAC[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CC[C@H]2CCCC[C@H]2C1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H24N2O4/c24-19-11-17(16-7-3-4-8-18(16)22-19)21(26)27-13-20(25)23-10-9-14-5-1-2-6-15(14)12-23/h3-4,7-8,11,14-15H,1-2,5-6,9-10,12-13H2,(H,22,24)/t14-,15+/m1/s1
InChIKeyHTLWMHLWRHBWCN-CABCVRRESA-N
MW368.43 g/mol
LogP2.72
Rot. Bonds3

About [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate

[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 9346091) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
PubChem CID9346091
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCC(=O)N1CC[C@H]2CCCC[C@H]2C1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C21H24N2O4/c24-19-11-17(16-7-3-4-8-18(16)22-19)21(26)27-13-20(25)23-10-9-14-5-1-2-6-15(14)12-23/h3-4,7-8,11,14-15H,1-2,5-6,9-10,12-13H2,(H,22,24)/t14-,15+/m1/s1
InChIKeyHTLWMHLWRHBWCN-CABCVRRESA-N
XLogP2.72
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(2-oxo-2-piperidin-1-ylethyl) 2-oxo-1H-quinoline-4-carboxylate
CID 2646060
[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 4087645
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 3-methoxynaphthalene-2-carboxylate
CID 9200432
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dimethyl-1H-indole-5-carboxylate
CID 25379223
[2-[cyclopentyl(propan-2-yl)amino]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 71888056
[2-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 16529815
phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,2-diphenylacetate
CID 9229270
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2,3-dihydro-1H-cyclopenta[b]quinoline-9-carboxylate
CID 8575123
[2-oxo-2-[[(2S)-oxolan-2-yl]methylamino]ethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2080081
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 8847804
4-(3-hydroxypiperidine-1-carbonyl)-1H-quinolin-2-one
CID 43390694

Frequently Asked Questions

What is the IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate (CID 9346091) is [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is O=C(OCC(=O)N1CC[C@H]2CCCC[C@H]2C1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is HTLWMHLWRHBWCN-CABCVRRESA-N. The full InChI is InChI=1S/C21H24N2O4/c24-19-11-17(16-7-3-4-8-18(16)22-19)21(26)27-13-20(25)23-10-9-14-5-1-2-6-15(14)12-23/h3-4,7-8,11,14-15H,1-2,5-6,9-10,12-13H2,(H,22,24)/t14-,15+/m1/s1.
What are the key properties of [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate?
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 368.43 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 9346091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).