2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C32H40N4O3 — CID 110070929

About 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 110070929) has the molecular formula C32H40N4O3 and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
• PubChem CID: 110070929
• Molecular Formula: C32H40N4O3
• Molecular Weight: 528.70 g/mol
• Exact Mass: 528.31
• IUPAC Name: 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
• SMILES: O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)NCc1cccc(CN2CCCCC2)c1
• InChI: InChI=1S/C32H40N4O3/c37-31(34-22-26-11-9-12-27(21-26)23-35-17-5-1-6-18-35)25-36-19-7-2-8-20-38-29-14-3-4-15-30(29)39-32-28(24-36)13-10-16-33-32/h3-4,9-16,21H,1-2,5-8,17-20,22-25H2,(H,34,37)
• InChIKey: BZCRLKUJFQQKOX-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.70
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 110070929) is 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is O=C(CN1CCCCCOc2ccccc2Oc2ncccc2C1)NCc1cccc(CN2CCCCC2)c1.

What is the InChIKey of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The InChIKey is BZCRLKUJFQQKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N4O3/c37-31(34-22-26-11-9-12-27(21-26)23-35-17-5-1-6-18-35)25-36-19-7-2-8-20-38-29-14-3-4-15-30(29)39-32-28(24-36)13-10-16-33-32/h3-4,9-16,21H,1-2,5-8,17-20,22-25H2,(H,34,37).

What are the key properties of 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 528.70 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[[3-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 110070929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).