12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

C32H36ClN3O5 — CID 110071259

About 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one

12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (PubChem CID 110071259) has the molecular formula C32H36ClN3O5 and a molecular weight of 578.11 g/mol. Its IUPAC name is 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

Molecular Properties

• Compound Name: 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
• PubChem CID: 110071259
• Molecular Formula: C32H36ClN3O5
• Molecular Weight: 578.11 g/mol
• Exact Mass: 577.23
• IUPAC Name: 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one
• SMILES: O=C(COc1ccc(Cl)cc1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1
• InChI: InChI=1S/C32H36ClN3O5/c33-25-9-11-26(12-10-25)40-23-30(37)35-17-4-3-13-32(24-41-27-6-5-16-34-22-27)14-18-36(19-15-32)31(38)28-7-1-2-8-29(28)39-21-20-35/h1-2,5-12,16,22H,3-4,13-15,17-21,23-24H2
• InChIKey: HGFZTSQGZICJMH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 81.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.11
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

The IUPAC name of 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one (CID 110071259) is 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one.

What is the SMILES notation for 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

The canonical SMILES for 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is O=C(COc1ccc(Cl)cc1)N1CCCCC2(COc3cccnc3)CCN(CC2)C(=O)c2ccccc2OCC1.

What is the InChIKey of 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

The InChIKey is HGFZTSQGZICJMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36ClN3O5/c33-25-9-11-26(12-10-25)40-23-30(37)35-17-4-3-13-32(24-41-27-6-5-16-34-22-27)14-18-36(19-15-32)31(38)28-7-1-2-8-29(28)39-21-20-35/h1-2,5-12,16,22H,3-4,13-15,17-21,23-24H2.

What are the key properties of 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one?

12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one has a molecular weight of 578.11 g/mol, XLogP of 5.51, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[2-(4-chlorophenoxy)acetyl]-17-(pyridin-3-yloxymethyl)-9-oxa-1,12-diazatricyclo[15.2.2.03,8]henicosa-3,5,7-trien-2-one is sourced from PubChem (CID 110071259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).