2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

C33H42N4O3 — CID 110071048

About 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide

2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (PubChem CID 110071048) has the molecular formula C33H42N4O3 and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

Molecular Properties

• Compound Name: 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
• PubChem CID: 110071048
• Molecular Formula: C33H42N4O3
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.33
• IUPAC Name: 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
• SMILES: O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C33H42N4O3/c38-32(35-23-27-13-4-5-14-28(27)24-36-19-9-3-10-20-36)26-37-21-8-1-2-11-22-39-30-16-6-7-17-31(30)40-33-29(25-37)15-12-18-34-33/h4-7,12-18H,1-3,8-11,19-26H2,(H,35,38)
• InChIKey: WASZJZWCVOHJOH-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 66.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The IUPAC name of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide (CID 110071048) is 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide.

What is the SMILES notation for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The canonical SMILES for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is O=C(CN1CCCCCCOc2ccccc2Oc2ncccc2C1)NCc1ccccc1CN1CCCCC1.

What is the InChIKey of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

The InChIKey is WASZJZWCVOHJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N4O3/c38-32(35-23-27-13-4-5-14-28(27)24-36-19-9-3-10-20-36)26-37-21-8-1-2-11-22-39-30-16-6-7-17-31(30)40-33-29(25-37)15-12-18-34-33/h4-7,12-18H,1-3,8-11,19-26H2,(H,35,38).

What are the key properties of 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide?

2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide has a molecular weight of 542.72 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,17-dioxa-4,10-diazatricyclo[16.4.0.03,8]docosa-1(22),3(8),4,6,18,20-hexaen-10-yl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]acetamide is sourced from PubChem (CID 110071048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).