(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

C22H19NO2 — CID 126379961

IUPAC(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
SMILESO=C1[C@H]2[C@H](C(=O)N1Cc1cccc3ccccc13)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C22H19NO2/c24-20-18-16-8-9-17(22(16)10-11-22)19(18)21(25)23(20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,16-19H,10-12H2/t16-,17-,18-,19-/m1/s1
InChIKeyJSCAFTJBQJWBJZ-NCXUSEDFSA-N
MW329.40 g/mol
LogP3.54
Rot. Bonds2

About (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

(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 (PubChem CID 126379961) has the molecular formula C22H19NO2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID126379961
Molecular FormulaC22H19NO2
Molecular Weight329.40 g/mol
Exact Mass329.14
IUPAC Name(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
SMILESO=C1[C@H]2[C@H](C(=O)N1Cc1cccc3ccccc13)[C@H]1C=C[C@H]2C12CC2
InChIInChI=1S/C22H19NO2/c24-20-18-16-8-9-17(22(16)10-11-22)19(18)21(25)23(20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,16-19H,10-12H2/t16-,17-,18-,19-/m1/s1
InChIKeyJSCAFTJBQJWBJZ-NCXUSEDFSA-N
XLogP3.54
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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)-naphthalen-1-ylmethylideneamino]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 5413546
(1R,2R,6S,7R)-4-[(4-iodophenyl)methyl]spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 126382020
(1S,7R)-4-phenylspiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 11630349
1,4-bis(naphthalen-1-ylmethyl)piperazine
CID 4846171
1-(naphthalen-1-ylmethyl)-3,4-dihydroquinoxalin-2-one
CID 82156899
4-(naphthalen-1-ylmethyl)morpholine-2,6-dione
CID 63788360
2-[(1S,2S,6R,7S,8S,10R)-3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl]-N-(naphthalen-1-ylmethyl)acetamide
CID 124764080
(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
3-amino-5-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 118076857
(3S)-3-amino-5-(naphthalen-1-ylmethyl)-2,3-dihydro-1H-1,5-benzodiazepin-4-one
CID 118076852
3-(naphthalen-1-ylmethyl)-5,5-diphenylimidazolidine-2,4-dione
CID 7916945
(1R,2S,6R,7S)-4-(2-fluorophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 7112079

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H]2[C@H](C(=O)N1Cc1cccc3ccccc13)[C@H]1C=C[C@H]2C12CC2.
What is the InChIKey of (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?
The InChIKey is JSCAFTJBQJWBJZ-NCXUSEDFSA-N. The full InChI is InChI=1S/C22H19NO2/c24-20-18-16-8-9-17(22(16)10-11-22)19(18)21(25)23(20)12-14-6-3-5-13-4-1-2-7-15(13)14/h1-9,16-19H,10-12H2/t16-,17-,18-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 329.40 g/mol, XLogP of 3.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 126379961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).