5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C27H26N4O2S — CID 73131073

About 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 73131073) has the molecular formula C27H26N4O2S and a molecular weight of 470.60 g/mol. Its IUPAC name is 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 73131073
• Molecular Formula: C27H26N4O2S
• Molecular Weight: 470.60 g/mol
• Exact Mass: 470.18
• IUPAC Name: 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(Cc1cccs1)N1CC2CC(C1)c1ccc(NCc3cnc4ccccc4c3)c(=O)n1C2
• InChI: InChI=1S/C27H26N4O2S/c32-26(12-22-5-3-9-34-22)30-15-19-11-21(17-30)25-8-7-24(27(33)31(25)16-19)29-14-18-10-20-4-1-2-6-23(20)28-13-18/h1-10,13,19,21,29H,11-12,14-17H2
• InChIKey: SGPFWGSXYWGSKA-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 73131073) is 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(Cc1cccs1)N1CC2CC(C1)c1ccc(NCc3cnc4ccccc4c3)c(=O)n1C2.

What is the InChIKey of 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is SGPFWGSXYWGSKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2S/c32-26(12-22-5-3-9-34-22)30-15-19-11-21(17-30)25-8-7-24(27(33)31(25)16-19)29-14-18-10-20-4-1-2-6-23(20)28-13-18/h1-10,13,19,21,29H,11-12,14-17H2.

What are the key properties of 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 470.60 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(quinolin-3-ylmethylamino)-11-(2-thiophen-2-ylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 73131073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).