7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

C42H44N4O8 — CID 51350994

About 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone

7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (PubChem CID 51350994) has the molecular formula C42H44N4O8 and a molecular weight of 732.83 g/mol. Its IUPAC name is 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• PubChem CID: 51350994
• Molecular Formula: C42H44N4O8
• Molecular Weight: 732.83 g/mol
• Exact Mass: 732.32
• IUPAC Name: 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone
• SMILES: O=C1c2ccc3c4c(N5CCCCC5)cc5c6c(ccc(c7c(N8CCCCC8)cc(c2c37)C(=O)N1CCOCCO)c64)C(=O)N(CCOCCO)C5=O
• InChI: InChI=1S/C42H44N4O8/c47-17-21-53-19-15-45-39(49)27-10-8-26-36-32(44-13-5-2-6-14-44)24-30-34-28(40(50)46(42(30)52)16-20-54-22-18-48)9-7-25(38(34)36)35-31(43-11-3-1-4-12-43)23-29(41(45)51)33(27)37(26)35/h7-10,23-24,47-48H,1-6,11-22H2
• InChIKey: BFOGMLXGIACUCE-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 140.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.83
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone (CID 51350994) is 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is O=C1c2ccc3c4c(N5CCCCC5)cc5c6c(ccc(c7c(N8CCCCC8)cc(c2c37)C(=O)N1CCOCCO)c64)C(=O)N(CCOCCO)C5=O.

What is the InChIKey of 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

The InChIKey is BFOGMLXGIACUCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H44N4O8/c47-17-21-53-19-15-45-39(49)27-10-8-26-36-32(44-13-5-2-6-14-44)24-30-34-28(40(50)46(42(30)52)16-20-54-22-18-48)9-7-25(38(34)36)35-31(43-11-3-1-4-12-43)23-29(41(45)51)33(27)37(26)35/h7-10,23-24,47-48H,1-6,11-22H2.

What are the key properties of 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone?

7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone has a molecular weight of 732.83 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-bis[2-(2-hydroxyethoxy)ethyl]-11,22-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(22),2,4,9,11,13(23),14,16(24),20,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 51350994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).