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

C20H21NO2 — CID 6541476

IUPAC(1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12
InChIInChI=1S/C20H21NO2/c1-10(2)16-13-7-8-14(16)18-17(13)19(22)21(20(18)23)15-9-11(3)5-6-12(15)4/h5-9,13-14,17-18H,1-4H3/t13-,14+,17-,18-/m0/s1
InChIKeyHWKMTFPOJYQIGK-DACLVMHWSA-N
MW307.39 g/mol
LogP3.56
Rot. Bonds1

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

(1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 6541476) has the molecular formula C20H21NO2 and a molecular weight of 307.39 g/mol. Its IUPAC name is (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name(1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID6541476
Molecular FormulaC20H21NO2
Molecular Weight307.39 g/mol
Exact Mass307.16
IUPAC Name(1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12
InChIInChI=1S/C20H21NO2/c1-10(2)16-13-7-8-14(16)18-17(13)19(22)21(20(18)23)15-9-11(3)5-6-12(15)4/h5-9,13-14,17-18H,1-4H3/t13-,14+,17-,18-/m0/s1
InChIKeyHWKMTFPOJYQIGK-DACLVMHWSA-N
XLogP3.56
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 53.56
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 (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 6541476) is (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)N(c3cc(C)ccc3C)C(=O)[C@H]12.
What is the InChIKey of (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is HWKMTFPOJYQIGK-DACLVMHWSA-N. The full InChI is InChI=1S/C20H21NO2/c1-10(2)16-13-7-8-14(16)18-17(13)19(22)21(20(18)23)15-9-11(3)5-6-12(15)4/h5-9,13-14,17-18H,1-4H3/t13-,14+,17-,18-/m0/s1.
What are the key properties of (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
(1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 307.39 g/mol, XLogP of 3.56, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6S,7S)-4-(2,5-dimethylphenyl)-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 6541476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).