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

C46H56N8O4 — CID 10700451

IUPAC1,4,14,29,39,42,45,48-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
SMILESO=C1NC(=O)C2=C1c1c([nH]c3ccccc13)CCCCCCCCCCCCc1[nH]c3ccccc3c1C1=C(C(=O)NC1=O)N1CCN(CCN3CCN2CC3)CC1
InChIInChI=1S/C46H56N8O4/c55-43-39-37-31-15-11-13-17-33(31)47-35(37)19-9-7-5-3-1-2-4-6-8-10-20-36-38(32-16-12-14-18-34(32)48-36)40-42(46(58)50-44(40)56)54-29-25-52(26-30-54)22-21-51-23-27-53(28-24-51)41(39)45(57)49-43/h11-18,47-48H,1-10,19-30H2,(H,49,55,57)(H,50,56,58)
InChIKeyOUVMDRBFWJZXRX-UHFFFAOYSA-N
MW785.01 g/mol
LogP5.32
Rot. Bonds

About 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

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 (PubChem CID 10700451) has the molecular formula C46H56N8O4 and a molecular weight of 785.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,4,14,29,39,42,45,48-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
PubChem CID10700451
Molecular FormulaC46H56N8O4
Molecular Weight785.01 g/mol
Exact Mass784.44
IUPAC Name1,4,14,29,39,42,45,48-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
SMILESO=C1NC(=O)C2=C1c1c([nH]c3ccccc13)CCCCCCCCCCCCc1[nH]c3ccccc3c1C1=C(C(=O)NC1=O)N1CCN(CCN3CCN2CC3)CC1
InChIInChI=1S/C46H56N8O4/c55-43-39-37-31-15-11-13-17-33(31)47-35(37)19-9-7-5-3-1-2-4-6-8-10-20-36-38(32-16-12-14-18-34(32)48-36)40-42(46(58)50-44(40)56)54-29-25-52(26-30-54)22-21-51-23-27-53(28-24-51)41(39)45(57)49-43/h11-18,47-48H,1-10,19-30H2,(H,49,55,57)(H,50,56,58)
InChIKeyOUVMDRBFWJZXRX-UHFFFAOYSA-N
XLogP5.32
TPSA136.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.01
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 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-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
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
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
3-[4-(2-hydroxyethyl)piperazin-1-yl]-4-(1H-indol-3-yl)pyrrole-2,5-dione
CID 141313740
3-bromo-4-(2-methyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11522357
1-(3,4,5,6-tetrahydro-2H-azepino[3,2-b]indol-1-yl)ethanone
CID 24974790
3,12-diazatetracyclo[9.7.0.02,7.013,18]octadeca-1(11),2(7),5,13,15,17-hexaene-5-carboxylic acid
CID 145116876
molecular hydrogen;1,2,3,4-tetrahydrocyclopenta[b]indole
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CID 175328862
2-[(12S)-2,11-dioxo-13-oxa-3,10,19-triazatetracyclo[16.7.0.04,9.020,25]pentacosa-1(18),4,6,8,20,22,24-heptaen-12-yl]-N-hydroxyacetamide
CID 88995325
3-bromo-4-(2-ethyl-1H-indol-3-yl)pyrrole-2,5-dione
CID 11688308

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NC(=O)C2=C1c1c([nH]c3ccccc13)CCCCCCCCCCCCc1[nH]c3ccccc3c1C1=C(C(=O)NC1=O)N1CCN(CCN3CCN2CC3)CC1.
What is the InChIKey of 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?
The InChIKey is OUVMDRBFWJZXRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56N8O4/c55-43-39-37-31-15-11-13-17-33(31)47-35(37)19-9-7-5-3-1-2-4-6-8-10-20-36-38(32-16-12-14-18-34(32)48-36)40-42(46(58)50-44(40)56)54-29-25-52(26-30-54)22-21-51-23-27-53(28-24-51)41(39)45(57)49-43/h11-18,47-48H,1-10,19-30H2,(H,49,55,57)(H,50,56,58).
What are the key properties of 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?
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 has a molecular weight of 785.01 g/mol, XLogP of 5.32, 0 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10700451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).