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

C17H21NO2 — CID 2802906

IUPAC(4aS,8aS)-1-[(1S)-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-/m0/s1
InChIKeyVWSJENPSMIMXHA-NOLJZWGESA-N
MW271.36 g/mol
LogP3.11
Rot. Bonds2

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

(4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione (PubChem CID 2802906) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione.

Molecular Properties

Compound Name(4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
PubChem CID2802906
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name(4aS,8aS)-1-[(1S)-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-/m0/s1
InChIKeyVWSJENPSMIMXHA-NOLJZWGESA-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

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
The IUPAC name of (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione (CID 2802906) is (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione.
What is the SMILES notation for (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
The canonical SMILES for (4aS,8aS)-1-[(1S)-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 (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
The InChIKey is VWSJENPSMIMXHA-NOLJZWGESA-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-/m0/s1.
What are the key properties of (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione?
(4aS,8aS)-1-[(1S)-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 (4aS,8aS)-1-[(1S)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione is sourced from PubChem (CID 2802906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).