11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

C21H27N5O — CID 169060302

About 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one

11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (PubChem CID 169060302) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

Molecular Properties

• Compound Name: 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• PubChem CID: 169060302
• Molecular Formula: C21H27N5O
• Molecular Weight: 365.48 g/mol
• Exact Mass: 365.22
• IUPAC Name: 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one
• SMILES: Cc1ccccc1CN1C(=O)C2=C(CCN(CC3CNC3)C2)N2CCN=C12
• InChI: InChI=1S/C21H27N5O/c1-15-4-2-3-5-17(15)13-26-20(27)18-14-24(12-16-10-22-11-16)8-6-19(18)25-9-7-23-21(25)26/h2-5,16,22H,6-14H2,1H3
• InChIKey: OLQGGXUWXVGUFR-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	365.48
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The IUPAC name of 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one (CID 169060302) is 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one.

What is the SMILES notation for 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The canonical SMILES for 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is Cc1ccccc1CN1C(=O)C2=C(CCN(CC3CNC3)C2)N2CCN=C12.

What is the InChIKey of 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

The InChIKey is OLQGGXUWXVGUFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O/c1-15-4-2-3-5-17(15)13-26-20(27)18-14-24(12-16-10-22-11-16)8-6-19(18)25-9-7-23-21(25)26/h2-5,16,22H,6-14H2,1H3.

What are the key properties of 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one?

11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one has a molecular weight of 365.48 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(azetidin-3-ylmethyl)-7-[(2-methylphenyl)methyl]-2,5,7,11-tetrazatricyclo[7.4.0.02,6]trideca-1(9),5-dien-8-one is sourced from PubChem (CID 169060302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).