2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene

C54H54N4O3 — CID 70038095

About 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene

2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene (PubChem CID 70038095) has the molecular formula C54H54N4O3 and a molecular weight of 807.05 g/mol. Its IUPAC name is 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene.

Molecular Properties

• Compound Name: 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene
• PubChem CID: 70038095
• Molecular Formula: C54H54N4O3
• Molecular Weight: 807.05 g/mol
• Exact Mass: 806.42
• IUPAC Name: 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene
• SMILES: c1ccc(C2COc3cccc4c5c(C(COCC(c6cccc7c6c6cccc8c6n7C(c6ccccc6)CO8)N6CCCCC6)N6CCCCC6)cccc5n2c34)cc1
• InChI: InChI=1S/C54H54N4O3/c1-5-17-37(18-6-1)45-35-60-49-27-15-23-41-51-39(21-13-25-43(51)57(45)53(41)49)47(55-29-9-3-10-30-55)33-59-34-48(56-31-11-4-12-32-56)40-22-14-26-44-52(40)42-24-16-28-50-54(42)58(44)46(36-61-50)38-19-7-2-8-20-38/h1-2,5-8,13-28,45-48H,3-4,9-12,29-36H2
• InChIKey: UDPNBNJNWJFXFZ-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 44.03 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.05
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?

The IUPAC name of 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene (CID 70038095) is 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene.

What is the SMILES notation for 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?

The canonical SMILES for 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene is c1ccc(C2COc3cccc4c5c(C(COCC(c6cccc7c6c6cccc8c6n7C(c6ccccc6)CO8)N6CCCCC6)N6CCCCC6)cccc5n2c34)cc1.

What is the InChIKey of 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?

The InChIKey is UDPNBNJNWJFXFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54N4O3/c1-5-17-37(18-6-1)45-35-60-49-27-15-23-41-51-39(21-13-25-43(51)57(45)53(41)49)47(55-29-9-3-10-30-55)33-59-34-48(56-31-11-4-12-32-56)40-22-14-26-44-52(40)42-24-16-28-50-54(42)58(44)46(36-61-50)38-19-7-2-8-20-38/h1-2,5-8,13-28,45-48H,3-4,9-12,29-36H2.

What are the key properties of 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene?

2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene has a molecular weight of 807.05 g/mol, XLogP of 11.64, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-11-[2-[2-(2-phenyl-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaen-11-yl)-2-piperidin-1-ylethoxy]-1-piperidin-1-ylethyl]-4-oxa-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16),10,12,14-hexaene is sourced from PubChem (CID 70038095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).