(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

C21H18N2O5 — CID 71813808

IUPAC(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
SMILESCO[C@@]12OC(c3ccccc3)=N[C@@]1(C)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C21H18N2O5/c1-19-20(15-12-8-7-11-14(15)17(24)23(2)18(20)25)28-21(19,26-3)27-16(22-19)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-,20+,21+/m0/s1
InChIKeyJQPXIZDNAVXKEX-PWRODBHTSA-N
MW378.38 g/mol
LogP2.06
Rot. Bonds2

About (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

(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 (PubChem CID 71813808) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71813808
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(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
SMILESCO[C@@]12OC(c3ccccc3)=N[C@@]1(C)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C21H18N2O5/c1-19-20(15-12-8-7-11-14(15)17(24)23(2)18(20)25)28-21(19,26-3)27-16(22-19)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-,20+,21+/m0/s1
InChIKeyJQPXIZDNAVXKEX-PWRODBHTSA-N
XLogP2.06
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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,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
CID 57409280
CID 57409280
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
CID 139094558
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
1,3'-dimethyl-2'-phenylspiro[1,3-diazinane-5,1'-indene]-2,4,6-trione
CID 132558118
1,3',3'-trimethylspiro[indole-3,2'-oxirane]-2-one
CID 102309588
benzene;3,3-dimethyl-2-benzofuran-1-one;ethane;methoxymethane
CID 91422174
2-methyl-6'-phenylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
CID 170551604
3,3,9b-trimethyl-[1,3]oxazolo[2,3-a]isoindole-2,5-dione
CID 134103396
11-hydroxy-5,11-dimethylbenzo[c][1]benzazepin-6-one
CID 14203513
4-ethyl-2,4-dimethylbenzo[g]isoquinoline-1,3-dione
CID 135032468

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12OC(c3ccccc3)=N[C@@]1(C)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is JQPXIZDNAVXKEX-PWRODBHTSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-19-20(15-12-8-7-11-14(15)17(24)23(2)18(20)25)28-21(19,26-3)27-16(22-19)13-9-5-4-6-10-13/h4-12H,1-3H3/t19-,20+,21+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 378.38 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71813808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).