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

C22H23NO2 — CID 23328178

IUPAC(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2C1=C1CCCCC1
InChIInChI=1S/C22H23NO2/c1-13-7-5-6-10-17(13)23-21(24)19-15-11-12-16(20(19)22(23)25)18(15)14-8-3-2-4-9-14/h5-7,10-12,15-16,19-20H,2-4,8-9H2,1H3/t15-,16-,19-,20+/m1/s1
InChIKeyRIZSTACIMQUWKD-SMOSDQRPSA-N
MW333.43 g/mol
LogP4.18
Rot. Bonds1

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

(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 23328178) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID23328178
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Name(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2C1=C1CCCCC1
InChIInChI=1S/C22H23NO2/c1-13-7-5-6-10-17(13)23-21(24)19-15-11-12-16(20(19)22(23)25)18(15)14-8-3-2-4-9-14/h5-7,10-12,15-16,19-20H,2-4,8-9H2,1H3/t15-,16-,19-,20+/m1/s1
InChIKeyRIZSTACIMQUWKD-SMOSDQRPSA-N
XLogP4.18
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 ≤ 54.18
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-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 23328178) is (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is Cc1ccccc1N1C(=O)[C@@H]2[C@H](C1=O)[C@@H]1C=C[C@@H]2C1=C1CCCCC1.
What is the InChIKey of (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is RIZSTACIMQUWKD-SMOSDQRPSA-N. The full InChI is InChI=1S/C22H23NO2/c1-13-7-5-6-10-17(13)23-21(24)19-15-11-12-16(20(19)22(23)25)18(15)14-8-3-2-4-9-14/h5-7,10-12,15-16,19-20H,2-4,8-9H2,1H3/t15-,16-,19-,20+/m1/s1.
What are the key properties of (1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6R,7S)-10-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 333.43 g/mol, XLogP of 4.18, 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-cyclohexylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 23328178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).