(3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione

C20H21NO4 — CID 102245923

IUPAC(3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione
SMILESCC1=C2C(CCC(=O)N2[C@@H](C)c2ccccc2)[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C20H21NO4/c1-11-10-15-17(20(24)25-19(15)23)14-8-9-16(22)21(18(11)14)12(2)13-6-4-3-5-7-13/h3-7,12,14-15,17H,8-10H2,1-2H3/t12-,14?,15+,17-/m0/s1
InChIKeyGKFWVWRBUHJZGR-CBXASTFPSA-N
MW339.39 g/mol
LogP2.98
Rot. Bonds2

About (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione

(3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione (PubChem CID 102245923) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione.

Molecular Properties

Compound Name(3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione
PubChem CID102245923
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name(3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione
SMILESCC1=C2C(CCC(=O)N2[C@@H](C)c2ccccc2)[C@@H]2C(=O)OC(=O)[C@@H]2C1
InChIInChI=1S/C20H21NO4/c1-11-10-15-17(20(24)25-19(15)23)14-8-9-16(22)21(18(11)14)12(2)13-6-4-3-5-7-13/h3-7,12,14-15,17H,8-10H2,1-2H3/t12-,14?,15+,17-/m0/s1
InChIKeyGKFWVWRBUHJZGR-CBXASTFPSA-N
XLogP2.98
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione with MolForge

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Launch Full Analysis

Related Compounds

(5Z)-5-ethylidene-1-[(1S)-1-phenylethyl]pyrrolidin-2-one
CID 15373975
(3aR,5aR,9R,9aS,9bS)-9-hydroxy-2-[(1S)-1-phenylethyl]-4,5,5a,9,9a,9b-hexahydro-3aH-benzo[e]isoindole-1,3,6-trione
CID 6636517
3-(1-phenylethyl)-1,3-oxazolidine-2,4-dione
CID 3029673
(3aS,7aS)-5-methyl-2-[(1R)-1-phenylethyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 42100229
3,7-bis[(1R)-1-phenylethyl]-3,7-diazabicyclo[3.3.1]nonane-2,4,6,8-tetrone
CID 134961753
(3S)-3-morpholin-4-ium-4-yl-1-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 7377876
(1S,2R,6R,7R,8R,9R)-8,9-dibromo-4-[(1S)-1-phenylethyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 100807735
(1S,2S,6R,7R,8S,10R)-4-[(1S)-1-phenylethyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 21311355
(4aR,8aS)-1-[(1R)-1-phenylethyl]-4,4a,5,7,8,8a-hexahydro-3H-quinoline-2,6-dione
CID 7188279
(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
4-methyl-1-[(1S)-1-phenylethyl]piperidin-2-one
CID 53382448

Frequently Asked Questions

What is the IUPAC name of (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione?
The IUPAC name of (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione (CID 102245923) is (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione.
What is the SMILES notation for (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione?
The canonical SMILES for (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione is CC1=C2C(CCC(=O)N2[C@@H](C)c2ccccc2)[C@@H]2C(=O)OC(=O)[C@@H]2C1.
What is the InChIKey of (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione?
The InChIKey is GKFWVWRBUHJZGR-CBXASTFPSA-N. The full InChI is InChI=1S/C20H21NO4/c1-11-10-15-17(20(24)25-19(15)23)14-8-9-16(22)21(18(11)14)12(2)13-6-4-3-5-7-13/h3-7,12,14-15,17H,8-10H2,1-2H3/t12-,14?,15+,17-/m0/s1.
What are the key properties of (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione?
(3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione has a molecular weight of 339.39 g/mol, XLogP of 2.98, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9bS)-5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione is sourced from PubChem (CID 102245923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).