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

C21H21NO2 — CID 6541207

IUPAC(1S,2S,6S,7R)-10-cyclopentylidene-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=C1CCCC1
InChIInChI=1S/C21H21NO2/c1-12-6-2-5-9-16(12)22-20(23)18-14-10-11-15(19(18)21(22)24)17(14)13-7-3-4-8-13/h2,5-6,9-11,14-15,18-19H,3-4,7-8H2,1H3/t14-,15+,18-,19-/m0/s1
InChIKeyOMWHWNXMGRTOLH-QXGSTGNESA-N
MW319.40 g/mol
LogP3.79
Rot. Bonds1

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

(1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6541207) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6541207
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(1S,2S,6S,7R)-10-cyclopentylidene-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=C1CCCC1
InChIInChI=1S/C21H21NO2/c1-12-6-2-5-9-16(12)22-20(23)18-14-10-11-15(19(18)21(22)24)17(14)13-7-3-4-8-13/h2,5-6,9-11,14-15,18-19H,3-4,7-8H2,1H3/t14-,15+,18-,19-/m0/s1
InChIKeyOMWHWNXMGRTOLH-QXGSTGNESA-N
XLogP3.79
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.79
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,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6541207) is (1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-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-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1S,2S,6S,7R)-10-cyclopentylidene-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=C1CCCC1.
What is the InChIKey of (1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is OMWHWNXMGRTOLH-QXGSTGNESA-N. The full InChI is InChI=1S/C21H21NO2/c1-12-6-2-5-9-16(12)22-20(23)18-14-10-11-15(19(18)21(22)24)17(14)13-7-3-4-8-13/h2,5-6,9-11,14-15,18-19H,3-4,7-8H2,1H3/t14-,15+,18-,19-/m0/s1.
What are the key properties of (1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 319.40 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6S,7R)-10-cyclopentylidene-4-(2-methylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6541207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).