4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone

C49H62N8O4 — CID 22645669

IUPAC4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone
SMILESCN1C(=O)C2=C(C1=O)N1CCN(CCCCCN3CCN(CC3)C3=C(C(=O)N(C)C3=O)c3c([nH]c4ccccc34)CCCCCCCCCCc3[nH]c4ccccc4c32)CC1
InChIInChI=1S/C49H62N8O4/c1-52-46(58)42-40-34-18-12-14-20-36(34)50-38(40)22-10-7-5-3-4-6-8-11-23-39-41(35-19-13-15-21-37(35)51-39)43-45(49(61)53(2)47(43)59)57-32-28-55(29-33-57)25-17-9-16-24-54-26-30-56(31-27-54)44(42)48(52)60/h12-15,18-21,50-51H,3-11,16-17,22-33H2,1-2H3
InChIKeyOWMYUAOFYXQFCA-UHFFFAOYSA-N
MW827.09 g/mol
LogP6.39
Rot. Bonds

About 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone

4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone (PubChem CID 22645669) has the molecular formula C49H62N8O4 and a molecular weight of 827.09 g/mol. Its IUPAC name is 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone.

Molecular Properties

Compound Name4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone
PubChem CID22645669
Molecular FormulaC49H62N8O4
Molecular Weight827.09 g/mol
Exact Mass826.49
IUPAC Name4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone
SMILESCN1C(=O)C2=C(C1=O)N1CCN(CCCCCN3CCN(CC3)C3=C(C(=O)N(C)C3=O)c3c([nH]c4ccccc34)CCCCCCCCCCc3[nH]c4ccccc4c32)CC1
InChIInChI=1S/C49H62N8O4/c1-52-46(58)42-40-34-18-12-14-20-36(34)50-38(40)22-10-7-5-3-4-6-8-11-23-39-41(35-19-13-15-21-37(35)51-39)43-45(49(61)53(2)47(43)59)57-32-28-55(29-33-57)25-17-9-16-24-54-26-30-56(31-27-54)44(42)48(52)60/h12-15,18-21,50-51H,3-11,16-17,22-33H2,1-2H3
InChIKeyOWMYUAOFYXQFCA-UHFFFAOYSA-N
XLogP6.39
TPSA119.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.09
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone?
The IUPAC name of 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone (CID 22645669) is 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone.
What is the SMILES notation for 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone?
The canonical SMILES for 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone is CN1C(=O)C2=C(C1=O)N1CCN(CCCCCN3CCN(CC3)C3=C(C(=O)N(C)C3=O)c3c([nH]c4ccccc34)CCCCCCCCCCc3[nH]c4ccccc4c32)CC1.
What is the InChIKey of 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone?
The InChIKey is OWMYUAOFYXQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H62N8O4/c1-52-46(58)42-40-34-18-12-14-20-36(34)50-38(40)22-10-7-5-3-4-6-8-11-23-39-41(35-19-13-15-21-37(35)51-39)43-45(49(61)53(2)47(43)59)57-32-28-55(29-33-57)25-17-9-16-24-54-26-30-56(31-27-54)44(42)48(52)60/h12-15,18-21,50-51H,3-11,16-17,22-33H2,1-2H3.
What are the key properties of 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone?
4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone has a molecular weight of 827.09 g/mol, XLogP of 6.39, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,37-dimethyl-1,4,14,27,37,40,43,49-octazanonacyclo[47.2.2.240,43.02,6.07,15.08,13.026,34.028,33.035,39]pentapentaconta-2(6),7(15),8,10,12,26(34),28,30,32,35(39)-decaene-3,5,36,38-tetrone is sourced from PubChem (CID 22645669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).