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

C20H21NO4 — CID 134922784

IUPAC5-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)C2C(=O)OC(=O)C2C1
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-VPCQXRJPSA-N
MW339.39 g/mol
LogP2.98
Rot. Bonds2

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

5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione (PubChem CID 134922784) has the molecular formula C20H21NO4 and a molecular weight of 339.39 g/mol. Its IUPAC name is 5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione.

Molecular Properties

Compound Name5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione
PubChem CID134922784
Molecular FormulaC20H21NO4
Molecular Weight339.39 g/mol
Exact Mass339.15
IUPAC Name5-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)C2C(=O)OC(=O)C2C1
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-VPCQXRJPSA-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'}

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Related Compounds

methyl (3S,4aR)-1-benzyl-6,6-dimethyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-3,4,5,7-tetrahydroquinoline-4a-carboxylate
CID 53383933
ethyl (3S,4aS)-1-benzyl-2-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)-4,5,6,7-tetrahydro-3H-quinoline-4a-carboxylate
CID 53383824
[N-(1'-Phenylethyl)-2-azabicyclo[4,3,0]-6-allyl-8,8-dimethyl-3-oxonon-5-yl]-carboxylic acid
CID 101945717
ethyl (6aS,7S,8R,10aS,10bR)-6-oxo-8-phenyl-2,3,4,6a,7,8,10a,10b-octahydro-1H-pyrido[2,1-a]isoindole-7-carboxylate
CID 134840937
dimethyl 8-methyl-2-oxo-1-[(1S)-1-phenylethyl]-3,4,4a,7-tetrahydroquinoline-5,6-dicarboxylate
CID 134922785
9-Benzyl-8,10-dimethyl-4-oxa-8-azatricyclo[5.2.2.02,6]undec-10-ene-3,5-dione
CID 276326
methyl (1R,2S)-3-oxo-2-[2-oxo-2-(4-phenylpiperidin-1-yl)ethyl]-4-azatricyclo[6.4.1.04,13]tridec-8(13)-ene-1-carboxylate
CID 60158075
2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetic acid
CID 10447463
methyl 2-[(3R,3aR)-1-benzyl-3a-methyl-2-oxo-3,4,5,6-tetrahydroindol-3-yl]acetate
CID 10470834
methyl 2-[(1S,11S,12S,16S)-12-methyl-10-oxo-9-azatetracyclo[7.6.1.02,7.012,16]hexadeca-2,4,6-trien-11-yl]acetate
CID 11738506
methyl (4aS)-1-benzyl-4,4a,8-trimethyl-2-oxo-4,5,6,7-tetrahydro-3H-quinoline-3-carboxylate
CID 101093638
methyl 2-[(10aS)-1,1-dimethyl-3-oxo-2,5,10,10a-tetrahydropyrrolo[1,2-b]isoquinolin-2-yl]acetate
CID 101133328

Frequently Asked Questions

What is the IUPAC name of 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 5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione (CID 134922784) is 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 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 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)C2C(=O)OC(=O)C2C1.
What is the InChIKey of 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-VPCQXRJPSA-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 5-methyl-6-[(1S)-1-phenylethyl]-3a,4,8,9,9a,9b-hexahydrofuro[3,4-f]quinoline-1,3,7-trione?
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 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 134922784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).