13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

C31H36N4O4 — CID 110070752

About 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one

13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (PubChem CID 110070752) has the molecular formula C31H36N4O4 and a molecular weight of 528.65 g/mol. Its IUPAC name is 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

Molecular Properties

• Compound Name: 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
• PubChem CID: 110070752
• Molecular Formula: C31H36N4O4
• Molecular Weight: 528.65 g/mol
• Exact Mass: 528.27
• IUPAC Name: 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one
• SMILES: CN1CCN(CC(=O)N2CCCCC2Cc2ccccc2)CCOc2ccccc2Oc2ncccc2C1=O
• InChI: InChI=1S/C31H36N4O4/c1-33-18-19-34(23-29(36)35-17-8-7-12-25(35)22-24-10-3-2-4-11-24)20-21-38-27-14-5-6-15-28(27)39-30-26(31(33)37)13-9-16-32-30/h2-6,9-11,13-16,25H,7-8,12,17-23H2,1H3
• InChIKey: GFXFVEAIFSSLKQ-UHFFFAOYSA-N
• XLogP: 4.26
• TPSA: 75.21 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.65
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The IUPAC name of 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one (CID 110070752) is 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one.

What is the SMILES notation for 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The canonical SMILES for 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is CN1CCN(CC(=O)N2CCCCC2Cc2ccccc2)CCOc2ccccc2Oc2ncccc2C1=O.

What is the InChIKey of 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

The InChIKey is GFXFVEAIFSSLKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O4/c1-33-18-19-34(23-29(36)35-17-8-7-12-25(35)22-24-10-3-2-4-11-24)20-21-38-27-14-5-6-15-28(27)39-30-26(31(33)37)13-9-16-32-30/h2-6,9-11,13-16,25H,7-8,12,17-23H2,1H3.

What are the key properties of 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one?

13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one has a molecular weight of 528.65 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2-(2-benzylpiperidin-1-yl)-2-oxoethyl]-10-methyl-2,16-dioxa-4,10,13-triazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-9-one is sourced from PubChem (CID 110070752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).