(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione

C17H21NO2 — CID 7188279

IUPAC(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
SMILESC[C@H](c1ccccc1)N1C(=O)CC[C@@H]2CC(=O)CC[C@@H]21
InChIInChI=1S/C17H21NO2/c1-12(13-5-3-2-4-6-13)18-16-9-8-15(19)11-14(16)7-10-17(18)20/h2-6,12,14,16H,7-11H2,1H3/t12-,14-,16+/m1/s1
InChIKeyVWSJENPSMIMXHA-XPKDYRNWSA-N
MW271.36 g/mol
LogP3.11
Rot. Bonds2

About (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione

(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione (PubChem CID 7188279) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione.

Molecular Properties

Compound Name(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
PubChem CID7188279
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
SMILESC[C@H](c1ccccc1)N1C(=O)CC[C@@H]2CC(=O)CC[C@@H]21
InChIInChI=1S/C17H21NO2/c1-12(13-5-3-2-4-6-13)18-16-9-8-15(19)11-14(16)7-10-17(18)20/h2-6,12,14,16H,7-11H2,1H3/t12-,14-,16+/m1/s1
InChIKeyVWSJENPSMIMXHA-XPKDYRNWSA-N
XLogP3.11
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione with MolForge

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Related Compounds

(3aS,7aS)-1-(1-phenylethyl)-3a,4,5,6,7,7a-hexahydro-3H-indol-2-one
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(4aR,10bR)-8-chloro-4-(1-phenylethyl)-1,2,4a,5,6,10b-hexahydrobenzo[f]quinolin-3-one
CID 70190242
(4S)-4-methyl-1-[(1S)-1-phenylethyl]azetidin-2-one
CID 11830202
6-[(1S)-1-phenylethyl]-6-azabicyclo[3.1.0]hexan-2-one
CID 101182448
methyl 2-[5-oxo-1-[(1R)-1-phenylethyl]pyrrolidin-2-yl]acetate
CID 70631589
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448
(6S)-1-[(1R)-1-phenylethyl]-6-propylpiperidin-2-one
CID 11402324
(2S)-2-methyl-1-[(1S)-1-phenylethyl]piperidin-4-one
CID 13198301
(2S)-2-methyl-1-(1-phenylethyl)piperidin-4-one
CID 69069233
(5R)-5-[(2R,4S,5R)-4-methyl-3-(4-methylphenyl)sulfonyl-5-phenyl-1,3-oxazolidin-2-yl]-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 15361476
4-oxo-1-[(1R)-1-phenylethyl]piperidine-2-carboxylic acid
CID 54593505
(3R,4S)-3-deuterio-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 10538773

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
The IUPAC name of (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione (CID 7188279) is (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione.
What is the SMILES notation for (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
The canonical SMILES for (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione is C[C@H](c1ccccc1)N1C(=O)CC[C@@H]2CC(=O)CC[C@@H]21.
What is the InChIKey of (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
The InChIKey is VWSJENPSMIMXHA-XPKDYRNWSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12(13-5-3-2-4-6-13)18-16-9-8-15(19)11-14(16)7-10-17(18)20/h2-6,12,14,16H,7-11H2,1H3/t12-,14-,16+/m1/s1.
What are the key properties of (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione has a molecular weight of 271.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione is sourced from PubChem (CID 7188279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).