(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

C27H22N2O5 — CID 71813810

IUPAC(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
SMILESCO[C@@]12OC(c3ccccc3)=N[C@@]1(Cc1ccccc1)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C27H22N2O5/c1-29-23(30)20-15-9-10-16-21(20)26(24(29)31)25(17-18-11-5-3-6-12-18)27(32-2,34-26)33-22(28-25)19-13-7-4-8-14-19/h3-16H,17H2,1-2H3/t25-,26+,27+/m0/s1
InChIKeyJESFEHKLGLFFRS-OYUWMTPXSA-N
MW454.48 g/mol
LogP3.28
Rot. Bonds4

About (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

(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 (PubChem CID 71813810) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71813810
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name(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
SMILESCO[C@@]12OC(c3ccccc3)=N[C@@]1(Cc1ccccc1)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21
InChIInChI=1S/C27H22N2O5/c1-29-23(30)20-15-9-10-16-21(20)26(24(29)31)25(17-18-11-5-3-6-12-18)27(32-2,34-26)33-22(28-25)19-13-7-4-8-14-19/h3-16H,17H2,1-2H3/t25-,26+,27+/m0/s1
InChIKeyJESFEHKLGLFFRS-OYUWMTPXSA-N
XLogP3.28
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
(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
3-benzyl-3-methoxy-2-benzofuran-1-one
CID 12637272
(4S)-2,4-dimethyl-4-phenacylisoquinoline-1,3-dione
CID 139094558
1,3'-dimethyl-2'-phenylspiro[1,3-diazinane-5,1'-indene]-2,4,6-trione
CID 132558118
methyl (4R)-4-benzyl-2-phenyl-5H-1,3-oxazole-4-carboxylate
CID 11150585
(3R)-3-[(4-fluorophenyl)methyl]-3-hydroxy-2-methylisoindol-1-one
CID 139196663
2-methyl-6'-phenylspiro[isoquinoline-4,4'-naphthalene]-1,1',3-trione
CID 170551604
methyl (4R,5S)-4-benzyl-2,5-diphenyl-5H-1,3-oxazole-4-carboxylate
CID 10761738
methyl (4S,5S)-5-benzyl-2,4-diphenyl-4H-1,3-oxazole-5-carboxylate
CID 11793583
2-methylisoindole-1,3-dione;pyridine
CID 174877202

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CO[C@@]12OC(c3ccccc3)=N[C@@]1(Cc1ccccc1)[C@]1(O2)C(=O)N(C)C(=O)c2ccccc21.
What is the InChIKey of (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?
The InChIKey is JESFEHKLGLFFRS-OYUWMTPXSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-29-23(30)20-15-9-10-16-21(20)26(24(29)31)25(17-18-11-5-3-6-12-18)27(32-2,34-26)33-22(28-25)19-13-7-4-8-14-19/h3-16H,17H2,1-2H3/t25-,26+,27+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 454.48 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71813810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).