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

C22H23NO2 — CID 23351443

IUPAC(1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2=C2CCCC2)c1
InChIInChI=1S/C22H23NO2/c1-12-7-8-13(2)17(11-12)23-21(24)19-15-9-10-16(20(19)22(23)25)18(15)14-5-3-4-6-14/h7-11,15-16,19-20H,3-6H2,1-2H3/t15-,16-,19-,20+/m1/s1
InChIKeyFTDFAQZXFNEJEE-SMOSDQRPSA-N
MW333.43 g/mol
LogP4.10
Rot. Bonds1

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

(1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23351443) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23351443
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2=C2CCCC2)c1
InChIInChI=1S/C22H23NO2/c1-12-7-8-13(2)17(11-12)23-21(24)19-15-9-10-16(20(19)22(23)25)18(15)14-5-3-4-6-14/h7-11,15-16,19-20H,3-6H2,1-2H3/t15-,16-,19-,20+/m1/s1
InChIKeyFTDFAQZXFNEJEE-SMOSDQRPSA-N
XLogP4.10
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.10
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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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23351443) is (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccc(C)c(N2C(=O)[C@@H]3[C@H](C2=O)[C@@H]2C=C[C@@H]3C2=C2CCCC2)c1.
What is the InChIKey of (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is FTDFAQZXFNEJEE-SMOSDQRPSA-N. The full InChI is InChI=1S/C22H23NO2/c1-12-7-8-13(2)17(11-12)23-21(24)19-15-9-10-16(20(19)22(23)25)18(15)14-5-3-4-6-14/h7-11,15-16,19-20H,3-6H2,1-2H3/t15-,16-,19-,20+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 333.43 g/mol, XLogP of 4.10, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-10-cyclopentylidene-4-(2,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23351443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).