10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione

C22H25NO2 — CID 143901404

IUPAC10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione
SMILESC=CCC1(C)C=CC2CC1C1C(=O)N(Cc3cccc(C)c3)C(=O)C21
InChIInChI=1S/C22H25NO2/c1-4-9-22(3)10-8-16-12-17(22)19-18(16)20(24)23(21(19)25)13-15-7-5-6-14(2)11-15/h4-8,10-11,16-19H,1,9,12-13H2,2-3H3
InChIKeyRLAHWFXGFQVPQY-UHFFFAOYSA-N
MW335.45 g/mol
LogP3.88
Rot. Bonds4

About 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione

10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione (PubChem CID 143901404) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione.

Molecular Properties

Compound Name10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione
PubChem CID143901404
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Name10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione
SMILESC=CCC1(C)C=CC2CC1C1C(=O)N(Cc3cccc(C)c3)C(=O)C21
InChIInChI=1S/C22H25NO2/c1-4-9-22(3)10-8-16-12-17(22)19-18(16)20(24)23(21(19)25)13-15-7-5-6-14(2)11-15/h4-8,10-11,16-19H,1,9,12-13H2,2-3H3
InChIKeyRLAHWFXGFQVPQY-UHFFFAOYSA-N
XLogP3.88
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 53.88
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 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione?
The IUPAC name of 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione (CID 143901404) is 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione.
What is the SMILES notation for 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione?
The canonical SMILES for 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione is C=CCC1(C)C=CC2CC1C1C(=O)N(Cc3cccc(C)c3)C(=O)C21.
What is the InChIKey of 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione?
The InChIKey is RLAHWFXGFQVPQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO2/c1-4-9-22(3)10-8-16-12-17(22)19-18(16)20(24)23(21(19)25)13-15-7-5-6-14(2)11-15/h4-8,10-11,16-19H,1,9,12-13H2,2-3H3.
What are the key properties of 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione?
10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione has a molecular weight of 335.45 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-methyl-4-[(3-methylphenyl)methyl]-10-prop-2-enyl-4-azatricyclo[5.3.1.02,6]undec-8-ene-3,5-dione is sourced from PubChem (CID 143901404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).