3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone

C28H30N6O4 — CID 58272049

IUPAC3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
SMILESO=C1NCCCCCCNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2
InChIInChI=1S/C28H30N6O4/c35-25-21-7-5-9-23(33-21)27(37)31-17-19-11-13-20(14-12-19)18-32-28(38)24-10-6-8-22(34-24)26(36)30-16-4-2-1-3-15-29-25/h5-14H,1-4,15-18H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyCFKKMLGOMPJPLH-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.37
Rot. Bonds

About 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone

3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone (PubChem CID 58272049) has the molecular formula C28H30N6O4 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone.

Molecular Properties

Compound Name3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
PubChem CID58272049
Molecular FormulaC28H30N6O4
Molecular Weight514.59 g/mol
Exact Mass514.23
IUPAC Name3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone
SMILESO=C1NCCCCCCNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2
InChIInChI=1S/C28H30N6O4/c35-25-21-7-5-9-23(33-21)27(37)31-17-19-11-13-20(14-12-19)18-32-28(38)24-10-6-8-22(34-24)26(36)30-16-4-2-1-3-15-29-25/h5-14H,1-4,15-18H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38)
InChIKeyCFKKMLGOMPJPLH-UHFFFAOYSA-N
XLogP2.37
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone with MolForge

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Related Compounds

3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 58271989
(5E,7E,20E,22E)-5,8,20,23-tetramethyl-3,10,18,25,31,32-hexazatricyclo[25.3.1.112,16]dotriaconta-1(31),5,7,12(32),13,15,20,22,27,29-decaene-2,11,17,26-tetrone
CID 172506847
3,7,11,18,26,33-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,13,15,20,22,24(33),28(32),29,34-dodecaene-4,10,19,25-tetrone
CID 160779213
7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
CID 101488986
copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 139245973
3,15-diazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione;3,15,22-triazatricyclo[15.2.2.15,9]docosa-1(20),5,7,9(22),17(21),18-hexaene-4,14-dione
CID 160838422
3,11,22,30,45-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 89016813
3,11,22,45,52-pentazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13(51),14,16,18,20(46),24,26,28(45),32,34,36,39,41,43,47,49-icosaene-4,10,23,29-tetrone
CID 161455029
(14Z)-6,9,12,17,20,23-hexaoxa-3,26,32-triazabicyclo[26.3.1]dotriaconta-1(32),14,28,30-tetraene-2,27-dione
CID 102236242
(14R,15S,34R)-14,15,29,30,31,32,34,35-octamethyl-3,11,18,26,33,36-hexazapentacyclo[26.2.2.213,16.15,9.120,24]hexatriaconta-1(31),5(36),6,8,20,22,24(33),28(32),29-nonaene-4,10,19,25-tetrone
CID 59538901
15-bromo-3,7,23,27-tetraoxa-11,19,33,34,35,37,38-heptazaheptacyclo[27.3.1.12,5.16,9.113,17.121,24.125,28]octatriaconta-1(33),2(38),4,6(37),8,13(36),14,16,21,24(35),25,28(34),29,31-tetradecaene-10,20-dione
CID 46221598
15-methyl-3,11,22,30,45,52-hexazanonacyclo[30.6.6.613,20.15,9.124,28.014,19.033,38.039,44.046,51]dopentaconta-1(38),5(52),6,8,13,15,17,19,24,26,28(45),32,34,36,39,41,43,46,48,50-icosaene-4,10,23,29-tetrone
CID 89016818

Frequently Asked Questions

What is the IUPAC name of 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone?
The IUPAC name of 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone (CID 58272049) is 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone.
What is the SMILES notation for 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone?
The canonical SMILES for 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone is O=C1NCCCCCCNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cccc1n2.
What is the InChIKey of 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone?
The InChIKey is CFKKMLGOMPJPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O4/c35-25-21-7-5-9-23(33-21)27(37)31-17-19-11-13-20(14-12-19)18-32-28(38)24-10-6-8-22(34-24)26(36)30-16-4-2-1-3-15-29-25/h5-14H,1-4,15-18H2,(H,29,35)(H,30,36)(H,31,37)(H,32,38).
What are the key properties of 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone?
3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone has a molecular weight of 514.59 g/mol, XLogP of 2.37, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,11,18,26,33,34-hexazatetracyclo[26.2.2.15,9.120,24]tetratriaconta-1(31),5,7,9(34),20(33),21,23,28(32),29-nonaene-4,10,19,25-tetrone is sourced from PubChem (CID 58272049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).