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

C48H58N6O4 — CID 10819040

IUPAC1,4,14,29,39,42-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
SMILESO=C1NC(=O)C2=C1c1c([nH]c3ccccc13)CCCCCCCCCCCCc1[nH]c3ccccc3c1C1=C(C(=O)NC1=O)N1CCC(CCC3CCN2CC3)CC1
InChIInChI=1S/C48H58N6O4/c55-45-41-39-33-15-11-13-17-35(33)49-37(39)19-9-7-5-3-1-2-4-6-8-10-20-38-40(34-16-12-14-18-36(34)50-38)42-44(48(58)52-46(42)56)54-29-25-32(26-30-54)22-21-31-23-27-53(28-24-31)43(41)47(57)51-45/h11-18,31-32,49-50H,1-10,19-30H2,(H,51,55,57)(H,52,56,58)
InChIKeyWCCVXTBDRJPVDO-UHFFFAOYSA-N
MW783.03 g/mol
LogP8.29
Rot. Bonds

About 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

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 (PubChem CID 10819040) has the molecular formula C48H58N6O4 and a molecular weight of 783.03 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4,14,29,39,42-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
PubChem CID10819040
Molecular FormulaC48H58N6O4
Molecular Weight783.03 g/mol
Exact Mass782.45
IUPAC Name1,4,14,29,39,42-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
SMILESO=C1NC(=O)C2=C1c1c([nH]c3ccccc13)CCCCCCCCCCCCc1[nH]c3ccccc3c1C1=C(C(=O)NC1=O)N1CCC(CCC3CCN2CC3)CC1
InChIInChI=1S/C48H58N6O4/c55-45-41-39-33-15-11-13-17-35(33)49-37(39)19-9-7-5-3-1-2-4-6-8-10-20-38-40(34-16-12-14-18-36(34)50-38)42-44(48(58)52-46(42)56)54-29-25-32(26-30-54)22-21-31-23-27-53(28-24-31)43(41)47(57)51-45/h11-18,31-32,49-50H,1-10,19-30H2,(H,51,55,57)(H,52,56,58)
InChIKeyWCCVXTBDRJPVDO-UHFFFAOYSA-N
XLogP8.29
TPSA130.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(=O)C2=C1c1c([nH]c3ccccc13)CCCCCCCCCCCCc1[nH]c3ccccc3c1C1=C(C(=O)NC1=O)N1CCC(CCC3CCN2CC3)CC1.
What is the InChIKey of 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?
The InChIKey is WCCVXTBDRJPVDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H58N6O4/c55-45-41-39-33-15-11-13-17-35(33)49-37(39)19-9-7-5-3-1-2-4-6-8-10-20-38-40(34-16-12-14-18-36(34)50-38)42-44(48(58)52-46(42)56)54-29-25-32(26-30-54)22-21-31-23-27-53(28-24-31)43(41)47(57)51-45/h11-18,31-32,49-50H,1-10,19-30H2,(H,51,55,57)(H,52,56,58).
What are the key properties of 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?
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 has a molecular weight of 783.03 g/mol, XLogP of 8.29, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10819040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).