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

C22H26N2O5 — CID 8543002

IUPAC[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C22H26N2O5/c25-19-12-16-7-1-3-9-17(16)22(28)24(19)13-21(27)29-14-20(26)23-11-5-8-15-6-2-4-10-18(15)23/h1,3,7,9,15,18H,2,4-6,8,10-14H2/t15-,18+/m0/s1
InChIKeyUBPBOSXECCOFRF-MAUKXSAKSA-N
MW398.46 g/mol
LogP1.94
Rot. Bonds4

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

[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (PubChem CID 8543002) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.

Molecular Properties

Compound Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
PubChem CID8543002
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Name[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
SMILESO=C(CN1C(=O)Cc2ccccc2C1=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C22H26N2O5/c25-19-12-16-7-1-3-9-17(16)22(28)24(19)13-21(27)29-14-20(26)23-11-5-8-15-6-2-4-10-18(15)23/h1,3,7,9,15,18H,2,4-6,8,10-14H2/t15-,18+/m0/s1
InChIKeyUBPBOSXECCOFRF-MAUKXSAKSA-N
XLogP1.94
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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

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Related Compounds

2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetate
CID 8630937
[2-[[(1S,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 11925622
[2-[[4-(2-methylbutan-2-yl)cyclohexyl]amino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 8543230
[2-[[2-(diethylamino)-2-oxoethyl]-methylamino]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate
CID 8543022
1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
2-(2-oxopropyl)-4H-isoquinoline-1,3-dione
CID 62024142
[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 3-(carbamoylamino)propanoate
CID 8568521
2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-4H-isoquinoline-1,3-dione
CID 9032718
3-amino-1-(2-cyclohexylpyrrolidin-1-yl)propan-1-one;hydrochloride
CID 119288477
[2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(naphthalene-2-carbonylamino)acetate
CID 8573697
2-(2-morpholin-4-yl-2-oxoethyl)-4H-isoquinoline-1,3-dione
CID 17449767

Frequently Asked Questions

What is the IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The IUPAC name of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate (CID 8543002) is [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate.
What is the SMILES notation for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The canonical SMILES for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is O=C(CN1C(=O)Cc2ccccc2C1=O)OCC(=O)N1CCC[C@@H]2CCCC[C@H]21.
What is the InChIKey of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
The InChIKey is UBPBOSXECCOFRF-MAUKXSAKSA-N. The full InChI is InChI=1S/C22H26N2O5/c25-19-12-16-7-1-3-9-17(16)22(28)24(19)13-21(27)29-14-20(26)23-11-5-8-15-6-2-4-10-18(15)23/h1,3,7,9,15,18H,2,4-6,8,10-14H2/t15-,18+/m0/s1.
What are the key properties of [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate?
[2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate has a molecular weight of 398.46 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] 2-(1,3-dioxo-4H-isoquinolin-2-yl)acetate is sourced from PubChem (CID 8543002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).