(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

C22H18N2O2 — CID 5413546

IUPAC(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc3ccccc13)[C@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C22H18N2O2/c25-20-18-16-8-9-17(22(16)10-11-22)19(18)21(26)24(20)23-12-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,12,16-19H,10-11H2/b23-12-/t16-,17+,18-,19+
InChIKeyQHKWURCCXMUFLW-GBVMZBTJSA-N
MW342.40 g/mol
LogP3.37
Rot. Bonds2

About (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione

(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (PubChem CID 5413546) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.

Molecular Properties

Compound Name(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
PubChem CID5413546
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
SMILESO=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc3ccccc13)[C@H]1C=C[C@@H]2C12CC2
InChIInChI=1S/C22H18N2O2/c25-20-18-16-8-9-17(22(16)10-11-22)19(18)21(26)24(20)23-12-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,12,16-19H,10-11H2/b23-12-/t16-,17+,18-,19+
InChIKeyQHKWURCCXMUFLW-GBVMZBTJSA-N
XLogP3.37
TPSA49.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1R,2R,6S,7S)-4-[(Z)-(2-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136663089
(1S,2S,6R,7R)-4-[(E)-1H-indol-3-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 135908937
(1R,2S,6S,7R)-4-[(Z)-1H-indol-3-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 137030284
(1R,2S,6S,7R,8R,10S)-4-[(Z)-naphthalen-1-ylmethylideneamino]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 100806104
(1R,2R,6S,7R)-4-[(Z)-(2-ethoxynaphthalen-1-yl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98645373
4-[(3-chlorophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 2854826
(1R,2S,6S,7R)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98660991
(1R,2S,6S,7S)-4-[(Z)-(3-iodophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 6548622
3-(naphthalen-1-ylmethylideneamino)-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2643505
4-[(E)-(4-bromophenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5342402
(1R,2R,6R,7R)-4-(naphthalen-1-ylmethyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 126379961
(1S,2S,6R,7S)-4-[(Z)-(4-hydroxyphenyl)methylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 136738025

Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The IUPAC name of (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione (CID 5413546) is (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione.
What is the SMILES notation for (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The canonical SMILES for (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is O=C1[C@@H]2[C@H](C(=O)N1/N=C\c1cccc3ccccc13)[C@H]1C=C[C@@H]2C12CC2.
What is the InChIKey of (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
The InChIKey is QHKWURCCXMUFLW-GBVMZBTJSA-N. The full InChI is InChI=1S/C22H18N2O2/c25-20-18-16-8-9-17(22(16)10-11-22)19(18)21(26)24(20)23-12-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,12,16-19H,10-11H2/b23-12-/t16-,17+,18-,19+.
What are the key properties of (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione?
(1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione has a molecular weight of 342.40 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,7S)-4-[(Z)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione is sourced from PubChem (CID 5413546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).