(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C21H21NO3 — CID 6541211

IUPAC(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2=C2CCCC2)cc1
InChIInChI=1S/C21H21NO3/c1-25-14-8-6-13(7-9-14)22-20(23)18-15-10-11-16(19(18)21(22)24)17(15)12-4-2-3-5-12/h6-11,15-16,18-19H,2-5H2,1H3/t15-,16+,18-,19-/m0/s1
InChIKeyZMHXJAAVBPMAPI-NBMJBFSESA-N
MW335.40 g/mol
LogP3.49
Rot. Bonds2

About (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6541211) has the molecular formula C21H21NO3 and a molecular weight of 335.40 g/mol. Its IUPAC name is (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6541211
Molecular FormulaC21H21NO3
Molecular Weight335.40 g/mol
Exact Mass335.15
IUPAC Name(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2=C2CCCC2)cc1
InChIInChI=1S/C21H21NO3/c1-25-14-8-6-13(7-9-14)22-20(23)18-15-10-11-16(19(18)21(22)24)17(15)12-4-2-3-5-12/h6-11,15-16,18-19H,2-5H2,1H3/t15-,16+,18-,19-/m0/s1
InChIKeyZMHXJAAVBPMAPI-NBMJBFSESA-N
XLogP3.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.40
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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,2S,6R,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98171836
(1R,2S,6S,7R)-10-cyclohexylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306322
methyl 4-[(1R,2S,6R,7R)-10-cyclohexylidene-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 21311446
(1R,2R,6S,7R)-4-(4-chlorophenyl)-10-cyclohexylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 19915826
(1S,2S,6S,7S)-10-cyclohexylidene-4-(4-fluorophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98154463
(3aR,4R,7R,7aR)-2-(4-methoxyphenyl)-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 129428100
(1R,2S,6S,7R)-10-cyclohexylidene-4-(3,4-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306323
(3aR,4R,7S,7aS)-2-[4-(4-methoxyphenoxy)phenyl]-4,7-diphenyl-3a,4,7,7a-tetrahydroisoindole-1,3-dione
CID 126085929
(1S,2S,6S,7S)-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 23306216
(1S,2R,6S,7S,8R,10S)-4-(4-methoxyphenyl)-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124716298
(1S,2S,6S,7S)-4-(3-chlorophenyl)-10-cyclopentylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98051740
(1S,2S,6R,7S,8S,9S)-8,9-dihydroxy-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 98152404

Frequently Asked Questions

What is the IUPAC name of (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6541211) is (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COc1ccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3C2=C2CCCC2)cc1.
What is the InChIKey of (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is ZMHXJAAVBPMAPI-NBMJBFSESA-N. The full InChI is InChI=1S/C21H21NO3/c1-25-14-8-6-13(7-9-14)22-20(23)18-15-10-11-16(19(18)21(22)24)17(15)12-4-2-3-5-12/h6-11,15-16,18-19H,2-5H2,1H3/t15-,16+,18-,19-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 335.40 g/mol, XLogP of 3.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-10-cyclopentylidene-4-(4-methoxyphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6541211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).