11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

C37H36N2O6 — CID 135271196

About 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone

11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (PubChem CID 135271196) has the molecular formula C37H36N2O6 and a molecular weight of 604.70 g/mol. Its IUPAC name is 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

Molecular Properties

• Compound Name: 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• PubChem CID: 135271196
• Molecular Formula: C37H36N2O6
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.26
• IUPAC Name: 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
• SMILES: CCC(CC)N1C(=O)c2ccc3c4ccc5c6c(cc(OCCOC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O
• InChI: InChI=1S/C37H36N2O6/c1-6-19(7-2)38-34(40)24-13-10-21-22-11-14-26-31-27(37(43)39(36(26)42)20(8-3)9-4)18-28(45-17-16-44-5)32(33(22)31)23-12-15-25(35(38)41)30(24)29(21)23/h10-15,18-20H,6-9,16-17H2,1-5H3
• InChIKey: MOMAPQVHGMFGNO-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The IUPAC name of 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone (CID 135271196) is 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone.

What is the SMILES notation for 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The canonical SMILES for 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is CCC(CC)N1C(=O)c2ccc3c4ccc5c6c(cc(OCCOC)c(c7ccc(c2c37)C1=O)c64)C(=O)N(C(CC)CC)C5=O.

What is the InChIKey of 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

The InChIKey is MOMAPQVHGMFGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N2O6/c1-6-19(7-2)38-34(40)24-13-10-21-22-11-14-26-31-27(37(43)39(36(26)42)20(8-3)9-4)18-28(45-17-16-44-5)32(33(22)31)23-12-15-25(35(38)41)30(24)29(21)23/h10-15,18-20H,6-9,16-17H2,1-5H3.

What are the key properties of 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone?

11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone has a molecular weight of 604.70 g/mol, XLogP of 7.33, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(2-methoxyethoxy)-7,18-di(pentan-3-yl)-7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone is sourced from PubChem (CID 135271196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).