7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

C38H36N4O4 — CID 102413910

About 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone

7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (PubChem CID 102413910) has the molecular formula C38H36N4O4 and a molecular weight of 612.73 g/mol. Its IUPAC name is 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
• PubChem CID: 102413910
• Molecular Formula: C38H36N4O4
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.27
• IUPAC Name: 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone
• SMILES: CCN1C(=O)c2ccc3c4c(N5CCCCC5)cc5c6c(cc(N7CCCCC7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(CC)C5=O
• InChI: InChI=1S/C38H36N4O4/c1-3-41-35(43)23-13-11-21-29-22(12-14-24(30(23)29)36(41)44)33-28(40-17-9-6-10-18-40)20-26-31-25(37(45)42(4-2)38(26)46)19-27(32(21)34(31)33)39-15-7-5-8-16-39/h11-14,19-20H,3-10,15-18H2,1-2H3
• InChIKey: DITSCXLGQCZBIN-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 81.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

The IUPAC name of 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone (CID 102413910) is 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

The canonical SMILES for 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone is CCN1C(=O)c2ccc3c4c(N5CCCCC5)cc5c6c(cc(N7CCCCC7)c(c7ccc(c2c37)C1=O)c64)C(=O)N(CC)C5=O.

What is the InChIKey of 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

The InChIKey is DITSCXLGQCZBIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O4/c1-3-41-35(43)23-13-11-21-29-22(12-14-24(30(23)29)36(41)44)33-28(40-17-9-6-10-18-40)20-26-31-25(37(45)42(4-2)38(26)46)19-27(32(21)34(31)33)39-15-7-5-8-16-39/h11-14,19-20H,3-10,15-18H2,1-2H3.

What are the key properties of 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone?

7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone has a molecular weight of 612.73 g/mol, XLogP of 6.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,18-diethyl-11,26-di(piperidin-1-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2(26),3,5(25),9,11,13,15,20(24),21-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 102413910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).