4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone

C54H70N6O4 — CID 10795715

IUPAC4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone
SMILESCN1C(=O)C2=C(C1=O)N1CCC(CCCCCCC3CCN(CC3)C3=C(C(=O)N(C)C3=O)c3c([nH]c4ccccc34)CCCCCCCCCCCCc3[nH]c4ccccc4c32)CC1
InChIInChI=1S/C54H70N6O4/c1-57-51(61)47-45-39-23-17-19-25-41(39)55-43(45)27-15-9-7-5-3-4-6-8-10-16-28-44-46(40-24-18-20-26-42(40)56-44)48-50(54(64)58(2)52(48)62)60-35-31-38(32-36-60)22-14-12-11-13-21-37-29-33-59(34-30-37)49(47)53(57)63/h17-20,23-26,37-38,55-56H,3-16,21-22,27-36H2,1-2H3
InChIKeyPOLAWAASHWAFEM-UHFFFAOYSA-N
MW867.19 g/mol
LogP10.53
Rot. Bonds

About 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone

4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone (PubChem CID 10795715) has the molecular formula C54H70N6O4 and a molecular weight of 867.19 g/mol. Its IUPAC name is 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone.

Molecular Properties

Compound Name4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone
PubChem CID10795715
Molecular FormulaC54H70N6O4
Molecular Weight867.19 g/mol
Exact Mass866.55
IUPAC Name4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone
SMILESCN1C(=O)C2=C(C1=O)N1CCC(CCCCCCC3CCN(CC3)C3=C(C(=O)N(C)C3=O)c3c([nH]c4ccccc34)CCCCCCCCCCCCc3[nH]c4ccccc4c32)CC1
InChIInChI=1S/C54H70N6O4/c1-57-51(61)47-45-39-23-17-19-25-41(39)55-43(45)27-15-9-7-5-3-4-6-8-10-16-28-44-46(40-24-18-20-26-42(40)56-44)48-50(54(64)58(2)52(48)62)60-35-31-38(32-36-60)22-14-12-11-13-21-37-29-33-59(34-30-37)49(47)53(57)63/h17-20,23-26,37-38,55-56H,3-16,21-22,27-36H2,1-2H3
InChIKeyPOLAWAASHWAFEM-UHFFFAOYSA-N
XLogP10.53
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.19
LogP ≤ 510.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone with MolForge

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Related Compounds

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
1,4,14,29,39,42-hexazanonacyclo[46.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]tetrapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone
CID 10819040
1,4,14,29,39,42,45,48-octazanonacyclo[46.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]tetrapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone
CID 10700451
1,4,14,22,32,35,38,41-octazanonacyclo[39.2.2.235,38.02,6.07,15.08,13.021,29.023,28.030,34]heptatetraconta-2(6),7(15),8,10,12,21(29),23,25,27,30(34)-decaene-3,5,31,33-tetrone
CID 10723277
3-bromo-1-methyl-4-(2-phenyl-1H-indol-3-yl)pyrrole-2,5-dione
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1-cyclohexyl-3-(2-methyl-3-oxo-5-phenyl-1H-pyrazol-4-yl)-4-(4-methylpiperidin-1-yl)pyrrole-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone?
The IUPAC name of 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone (CID 10795715) is 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone.
What is the SMILES notation for 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone?
The canonical SMILES for 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone is CN1C(=O)C2=C(C1=O)N1CCC(CCCCCCC3CCN(CC3)C3=C(C(=O)N(C)C3=O)c3c([nH]c4ccccc34)CCCCCCCCCCCCc3[nH]c4ccccc4c32)CC1.
What is the InChIKey of 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone?
The InChIKey is POLAWAASHWAFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H70N6O4/c1-57-51(61)47-45-39-23-17-19-25-41(39)55-43(45)27-15-9-7-5-3-4-6-8-10-16-28-44-46(40-24-18-20-26-42(40)56-44)48-50(54(64)58(2)52(48)62)60-35-31-38(32-36-60)22-14-12-11-13-21-37-29-33-59(34-30-37)49(47)53(57)63/h17-20,23-26,37-38,55-56H,3-16,21-22,27-36H2,1-2H3.
What are the key properties of 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone?
4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone has a molecular weight of 867.19 g/mol, XLogP of 10.53, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,39-dimethyl-1,4,14,29,39,42-hexazanonacyclo[50.2.2.242,45.02,6.07,15.08,13.028,36.030,35.037,41]octapentaconta-2(6),7(15),8,10,12,28(36),30,32,34,37(41)-decaene-3,5,38,40-tetrone is sourced from PubChem (CID 10795715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).