[10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate

C25H33NO2 — CID 149021389

About [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate

[10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate (PubChem CID 149021389) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate.

Molecular Properties

• Compound Name: [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
• PubChem CID: 149021389
• Molecular Formula: C25H33NO2
• Molecular Weight: 379.54 g/mol
• Exact Mass: 379.25
• IUPAC Name: [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate
• SMILES: CC(C)=C/C=C/C(=O)Oc1ccc2c(c1)C1(C)CCN(CC3CC3)C(C2)C1C
• InChI: InChI=1S/C25H33NO2/c1-17(2)6-5-7-24(27)28-21-11-10-20-14-23-18(3)25(4,22(20)15-21)12-13-26(23)16-19-8-9-19/h5-7,10-11,15,18-19,23H,8-9,12-14,16H2,1-4H3/b7-5+
• InChIKey: QDNNPEJHMKFKMZ-FNORWQNLSA-N
• XLogP: 5.05
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.54
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?

The IUPAC name of [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate (CID 149021389) is [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate.

What is the SMILES notation for [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?

The canonical SMILES for [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate is CC(C)=C/C=C/C(=O)Oc1ccc2c(c1)C1(C)CCN(CC3CC3)C(C2)C1C.

What is the InChIKey of [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?

The InChIKey is QDNNPEJHMKFKMZ-FNORWQNLSA-N. The full InChI is InChI=1S/C25H33NO2/c1-17(2)6-5-7-24(27)28-21-11-10-20-14-23-18(3)25(4,22(20)15-21)12-13-26(23)16-19-8-9-19/h5-7,10-11,15,18-19,23H,8-9,12-14,16H2,1-4H3/b7-5+.

What are the key properties of [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate?

[10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate has a molecular weight of 379.54 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [10-(cyclopropylmethyl)-1,13-dimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-4-yl] (2E)-5-methylhexa-2,4-dienoate is sourced from PubChem (CID 149021389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).