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

C30H26N6O4 — CID 160779213

IUPAC3,7,11,18,26,33-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
SMILESO=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cncc1c2
InChIInChI=1S/C30H26N6O4/c37-27-23-12-24(18-31-17-23)28(38)33-14-20-6-10-22(11-7-20)16-35-30(40)26-3-1-2-25(36-26)29(39)34-15-21-8-4-19(5-9-21)13-32-27/h1-12,17-18H,13-16H2,(H,32,37)(H,33,38)(H,34,39)(H,35,40)
InChIKeyZDQKPKBWYVSHKA-UHFFFAOYSA-N
MW534.58 g/mol
LogP2.51
Rot. Bonds

About 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

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 (PubChem CID 160779213) has the molecular formula C30H26N6O4 and a molecular weight of 534.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,7,11,18,26,33-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
PubChem CID160779213
Molecular FormulaC30H26N6O4
Molecular Weight534.58 g/mol
Exact Mass534.20
IUPAC Name3,7,11,18,26,33-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
SMILESO=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cncc1c2
InChIInChI=1S/C30H26N6O4/c37-27-23-12-24(18-31-17-23)28(38)33-14-20-6-10-22(11-7-20)16-35-30(40)26-3-1-2-25(36-26)29(39)34-15-21-8-4-19(5-9-21)13-32-27/h1-12,17-18H,13-16H2,(H,32,37)(H,33,38)(H,34,39)(H,35,40)
InChIKeyZDQKPKBWYVSHKA-UHFFFAOYSA-N
XLogP2.51
TPSA142.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
3,11,22,30,45-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
3,15-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
2,10,16,24-tetrazapentacyclo[24.2.2.211,14.14,8.118,22]tetratriaconta-1(29),4(34),5,7,11,13,18,20,22(31),26(30),27,32-dodecaene-3,9,17,23-tetrone
CID 100920807
7,22-dimethyl-3,11,18,26-tetrazapentacyclo[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 15784550
3,11,18,26-tetrazapentacyclo[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 58272061
3,11-dioxa-18,26-diazapentacyclo[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-19,25-dione
CID 132513783
copper 3,6,9,12,18-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene-2,13-dione
CID 139245973
2-[3,5-bis[6-[6-(6-pyridin-3-yl-2-pyridinyl)-2-pyridinyl]-2-pyridinyl]phenyl]-6-[6-(6-pyridin-3-yl-2-pyridinyl)-2-pyridinyl]pyridine
CID 58090487
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C1NCc2ccc(cc2)CNC(=O)c2cccc(n2)C(=O)NCc2ccc(cc2)CNC(=O)c2cncc1c2.
What is the InChIKey of 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?
The InChIKey is ZDQKPKBWYVSHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O4/c37-27-23-12-24(18-31-17-23)28(38)33-14-20-6-10-22(11-7-20)16-35-30(40)26-3-1-2-25(36-26)29(39)34-15-21-8-4-19(5-9-21)13-32-27/h1-12,17-18H,13-16H2,(H,32,37)(H,33,38)(H,34,39)(H,35,40).
What are the key properties of 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?
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 has a molecular weight of 534.58 g/mol, XLogP of 2.51, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 160779213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).