2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

C22H30N4O3 — CID 11931716

IUPAC2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
SMILESCC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)C1=O
InChIInChI=1S/C22H30N4O3/c1-2-22(17-11-4-3-5-12-17)20(28)26(21(29)23-22)24-19(27)15-25-14-8-10-16-9-6-7-13-18(16)25/h3-5,11-12,16,18H,2,6-10,13-15H2,1H3,(H,23,29)(H,24,27)/t16-,18+,22-/m1/s1
InChIKeyDEKCDIUGKQELER-TVTNDZMWSA-N
MW398.51 g/mol
LogP2.53
Rot. Bonds5

About 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide

2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (PubChem CID 11931716) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
PubChem CID11931716
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
SMILESCC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)C1=O
InChIInChI=1S/C22H30N4O3/c1-2-22(17-11-4-3-5-12-17)20(28)26(21(29)23-22)24-19(27)15-25-14-8-10-16-9-6-7-13-18(16)25/h3-5,11-12,16,18H,2,6-10,13-15H2,1H3,(H,23,29)(H,24,27)/t16-,18+,22-/m1/s1
InChIKeyDEKCDIUGKQELER-TVTNDZMWSA-N
XLogP2.53
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide with MolForge

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Related Compounds

3-cyclopentyl-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]propanamide
CID 9293678
2-(azocan-1-yl)-N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 25435064
2-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 46614987
2-(4-acetylpiperazin-1-yl)-N-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetamide
CID 43012938
2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetamide
CID 24556938
N-[1-[2-[(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)amino]-2-oxoethyl]piperidin-4-yl]-2-methylpropanamide
CID 55851050
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]-3-phenylpropanamide
CID 9293628
[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl] 3-cyclopentylpropanoate
CID 9197116
benzyl-ethyl-[2-[[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]amino]-2-oxoethyl]azanium
CID 8564244
2-[(3S)-1,1-dioxothiolan-3-yl]-N-[(4S)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 9294828
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-benzylacetamide
CID 11930936
N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]oxane-4-carboxamide
CID 52528557

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
The IUPAC name of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide (CID 11931716) is 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
The canonical SMILES for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is CC[C@]1(c2ccccc2)NC(=O)N(NC(=O)CN2CCC[C@H]3CCCC[C@@H]32)C1=O.
What is the InChIKey of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
The InChIKey is DEKCDIUGKQELER-TVTNDZMWSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-2-22(17-11-4-3-5-12-17)20(28)26(21(29)23-22)24-19(27)15-25-14-8-10-16-9-6-7-13-18(16)25/h3-5,11-12,16,18H,2,6-10,13-15H2,1H3,(H,23,29)(H,24,27)/t16-,18+,22-/m1/s1.
What are the key properties of 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide?
2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide has a molecular weight of 398.51 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-N-[(4R)-4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide is sourced from PubChem (CID 11931716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).