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

C19H31N3O2 — CID 99633784

IUPAC(4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C19H31N3O2/c23-18-12-21(17-10-4-2-8-15(17)20-18)13-19(24)22-11-5-7-14-6-1-3-9-16(14)22/h14-17H,1-13H2,(H,20,23)/t14-,15-,16-,17-/m0/s1
InChIKeyRIXQXNMSYVSWEZ-QAETUUGQSA-N
MW333.48 g/mol
LogP1.91
Rot. Bonds2

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

(4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 99633784) has the molecular formula C19H31N3O2 and a molecular weight of 333.48 g/mol. Its IUPAC name is (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID99633784
Molecular FormulaC19H31N3O2
Molecular Weight333.48 g/mol
Exact Mass333.24
IUPAC Name(4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)[C@H]2CCCC[C@@H]2N1
InChIInChI=1S/C19H31N3O2/c23-18-12-21(17-10-4-2-8-15(17)20-18)13-19(24)22-11-5-7-14-6-1-3-9-16(14)22/h14-17H,1-13H2,(H,20,23)/t14-,15-,16-,17-/m0/s1
InChIKeyRIXQXNMSYVSWEZ-QAETUUGQSA-N
XLogP1.91
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

1,4-bis(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)butane-1,4-dione
CID 66795041
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[2-(1-aminoethyl)piperidin-1-yl]ethanone
CID 119911959
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]pyrimidine-2,4-dione
CID 9489540
2-amino-1-(2-cyclohexylpyrrolidin-1-yl)ethanone
CID 60946954
2-(4-aminopiperidin-1-yl)-1-(2-cyclopentylpyrrolidin-1-yl)ethanone
CID 79327730
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-[(3S)-3-hydroxypiperidin-1-yl]ethanone
CID 107225699
2-[2-(2-cyclopentylpyrrolidin-1-yl)-2-oxoethyl]isoindole-1,3-dione
CID 110871977
1-[2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]piperidine-4-carboxamide
CID 9443378
4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 71920050
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(2-thiophen-2-ylpyrrolidin-1-yl)ethanone
CID 47010546
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-[(2R)-2-thiophen-2-ylpyrrolidin-1-yl]ethanone
CID 98706638
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235

Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 99633784) is (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(CC(=O)N2CCC[C@@H]3CCCC[C@@H]32)[C@H]2CCCC[C@@H]2N1.
What is the InChIKey of (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is RIXQXNMSYVSWEZ-QAETUUGQSA-N. The full InChI is InChI=1S/C19H31N3O2/c23-18-12-21(17-10-4-2-8-15(17)20-18)13-19(24)22-11-5-7-14-6-1-3-9-16(14)22/h14-17H,1-13H2,(H,20,23)/t14-,15-,16-,17-/m0/s1.
What are the key properties of (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 333.48 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 99633784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).