2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide

C33H36N4O4 — CID 110071007

About 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide

2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide (PubChem CID 110071007) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide.

Molecular Properties

• Compound Name: 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide
• PubChem CID: 110071007
• Molecular Formula: C33H36N4O4
• Molecular Weight: 552.68 g/mol
• Exact Mass: 552.27
• IUPAC Name: 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide
• SMILES: CC1(C)CCCN(CC(=O)NCc2ccc(Oc3cccnc3)cc2)Cc2cccnc2Oc2ccccc2OC1
• InChI: InChI=1S/C33H36N4O4/c1-33(2)16-7-19-37(22-26-8-5-18-35-32(26)41-30-11-4-3-10-29(30)39-24-33)23-31(38)36-20-25-12-14-27(15-13-25)40-28-9-6-17-34-21-28/h3-6,8-15,17-18,21H,7,16,19-20,22-24H2,1-2H3,(H,36,38)
• InChIKey: FVHNPBHKILHCAY-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 85.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.68
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide?

The IUPAC name of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide (CID 110071007) is 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide.

What is the SMILES notation for 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide?

The canonical SMILES for 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide is CC1(C)CCCN(CC(=O)NCc2ccc(Oc3cccnc3)cc2)Cc2cccnc2Oc2ccccc2OC1.

What is the InChIKey of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide?

The InChIKey is FVHNPBHKILHCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-33(2)16-7-19-37(22-26-8-5-18-35-32(26)41-30-11-4-3-10-29(30)39-24-33)23-31(38)36-20-25-12-14-27(15-13-25)40-28-9-6-17-34-21-28/h3-6,8-15,17-18,21H,7,16,19-20,22-24H2,1-2H3,(H,36,38).

What are the key properties of 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide?

2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide has a molecular weight of 552.68 g/mol, XLogP of 6.38, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(14,14-dimethyl-2,16-dioxa-4,10-diazatricyclo[15.4.0.03,8]henicosa-1(21),3(8),4,6,17,19-hexaen-10-yl)-N-[(4-pyridin-3-yloxyphenyl)methyl]acetamide is sourced from PubChem (CID 110071007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).