(1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione

C18H20N2O5S — CID 53387951

IUPAC(1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione
SMILESCO[C@]12OC(C)=N[C@@]1(CCSC)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C18H20N2O5S/c1-11-19-16(9-10-26-4)17(25-18(16,23-3)24-11)13-8-6-5-7-12(13)14(21)20(2)15(17)22/h5-8H,9-10H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyHGPDIBMGNAARJV-KSZLIROESA-N
MW376.43 g/mol
LogP1.76
Rot. Bonds4

About (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione

(1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione (PubChem CID 53387951) has the molecular formula C18H20N2O5S and a molecular weight of 376.43 g/mol. Its IUPAC name is (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione.

Molecular Properties

Compound Name(1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione
PubChem CID53387951
Molecular FormulaC18H20N2O5S
Molecular Weight376.43 g/mol
Exact Mass376.11
IUPAC Name(1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione
SMILESCO[C@]12OC(C)=N[C@@]1(CCSC)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C18H20N2O5S/c1-11-19-16(9-10-26-4)17(25-18(16,23-3)24-11)13-8-6-5-7-12(13)14(21)20(2)15(17)22/h5-8H,9-10H2,1-4H3/t16-,17+,18-/m0/s1
InChIKeyHGPDIBMGNAARJV-KSZLIROESA-N
XLogP1.76
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.43
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1S,5S,7S)-1-benzyl-5-methoxy-2'-methyl-3-phenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione
CID 71813810
(1S,5S,7S)-5-methoxy-1,2'-dimethyl-3-phenylspiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione
CID 71813808
CID 57409280
CID 57409280
11-hydroxy-5,11-dimethylbenzo[c][1]benzazepin-6-one
CID 14203513
6'-ethyl-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
CID 170551609
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
CID 139094558
6'-methoxy-2-methylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
CID 170551612
2-(3-methylsulfanylpropyl)-1-oxo-1,2-benzothiazol-3-one
CID 53372017
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
18-methoxy-4-[2-(18-methoxy-25-oxo-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-4-yl)ethyl]-7,10,13,16-tetraoxa-1,4-diazatricyclo[16.7.0.019,24]pentacosa-19,21,23-trien-25-one
CID 23658911
(9bS)-9b-(4-methoxyphenyl)-2,3-dihydro-1H-imidazo[2,1-a]isoindol-5-one
CID 7332720

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione?
The IUPAC name of (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione (CID 53387951) is (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione.
What is the SMILES notation for (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione?
The canonical SMILES for (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione is CO[C@]12OC(C)=N[C@@]1(CCSC)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21.
What is the InChIKey of (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione?
The InChIKey is HGPDIBMGNAARJV-KSZLIROESA-N. The full InChI is InChI=1S/C18H20N2O5S/c1-11-19-16(9-10-26-4)17(25-18(16,23-3)24-11)13-8-6-5-7-12(13)14(21)20(2)15(17)22/h5-8H,9-10H2,1-4H3/t16-,17+,18-/m0/s1.
What are the key properties of (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione?
(1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione has a molecular weight of 376.43 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S)-5-methoxy-2',3-dimethyl-1-(2-methylsulfanylethyl)spiro[4,6-dioxa-2-azabicyclo[3.2.0]hept-2-ene-7,4'-isoquinoline]-1',3'-dione is sourced from PubChem (CID 53387951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).