26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione

C36H46N4O6 — CID 10952316

IUPAC26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione
SMILESO=C1NCc2ccc(cc2)CN2CCOCCOCCN(CCOCCOCC2)Cc2ccc(cc2)CNC(=O)c2cccc1c2
InChIInChI=1S/C36H46N4O6/c41-35-33-2-1-3-34(24-33)36(42)38-26-30-6-10-32(11-7-30)28-40-14-18-45-22-20-43-16-12-39(13-17-44-21-23-46-19-15-40)27-31-8-4-29(5-9-31)25-37-35/h1-11,24H,12-23,25-28H2,(H,37,41)(H,38,42)
InChIKeyUOBMWFPIBUQHBU-UHFFFAOYSA-N
MW630.79 g/mol
LogP3.24
Rot. Bonds

About 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione

26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione (PubChem CID 10952316) has the molecular formula C36H46N4O6 and a molecular weight of 630.79 g/mol. Its IUPAC name is 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione.

Molecular Properties

Compound Name26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione
PubChem CID10952316
Molecular FormulaC36H46N4O6
Molecular Weight630.79 g/mol
Exact Mass630.34
IUPAC Name26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione
SMILESO=C1NCc2ccc(cc2)CN2CCOCCOCCN(CCOCCOCC2)Cc2ccc(cc2)CNC(=O)c2cccc1c2
InChIInChI=1S/C36H46N4O6/c41-35-33-2-1-3-34(24-33)36(42)38-26-30-6-10-32(11-7-30)28-40-14-18-45-22-20-43-16-12-39(13-17-44-21-23-46-19-15-40)27-31-8-4-29(5-9-31)25-37-35/h1-11,24H,12-23,25-28H2,(H,37,41)(H,38,42)
InChIKeyUOBMWFPIBUQHBU-UHFFFAOYSA-N
XLogP3.24
TPSA101.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.79
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione with MolForge

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Related Compounds

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
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
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
12-tert-butyl-26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.13,7.110,14.117,21]dotetraconta-3(42),4,6,10(41),11,13,17,19,21(40)-nonaene-9,15-dione
CID 15495100
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
3,7,11,18,26,33-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
26-fluoro-4,7,13,16-tetraoxa-1,10-diazatricyclo[8.8.7.120,24]hexacosa-20(26),21,23-triene
CID 15335993
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
31,34-dioxa-3,10,17,24-tetrazapentacyclo[24.2.2.212,15.15,8.119,22]tetratriaconta-1(29),5,7,12,14,19,21,26(30),27,32-decaene-4,9,18,23-tetrone
CID 158898382
6,7,21,22-tetrathia-3,10,18,25-tetrazatricyclo[25.3.1.112,16]dotriaconta-1(31),12(32),13,15,27,29-hexaene-2,11,17,26-tetrone
CID 101208249
1,8,11,14,21,24,29,36-octazapentacyclo[19.5.5.58,14.23,6.216,19]tetraconta-3(40),4,6(39),16,18,32-hexaene-10,25,28,37-tetrone
CID 10769955
3-azabicyclo[3.3.1]nona-1(9),5,7-triene-2,4-dione
CID 18926764

Frequently Asked Questions

What is the IUPAC name of 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione?
The IUPAC name of 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione (CID 10952316) is 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione.
What is the SMILES notation for 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione?
The canonical SMILES for 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione is O=C1NCc2ccc(cc2)CN2CCOCCOCCN(CCOCCOCC2)Cc2ccc(cc2)CNC(=O)c2cccc1c2.
What is the InChIKey of 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione?
The InChIKey is UOBMWFPIBUQHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N4O6/c41-35-33-2-1-3-34(24-33)36(42)38-26-30-6-10-32(11-7-30)28-40-14-18-45-22-20-43-16-12-39(13-17-44-21-23-46-19-15-40)27-31-8-4-29(5-9-31)25-37-35/h1-11,24H,12-23,25-28H2,(H,37,41)(H,38,42).
What are the key properties of 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione?
26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione has a molecular weight of 630.79 g/mol, XLogP of 3.24, 0 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 26,29,34,37-tetraoxa-1,8,16,23-tetrazapentacyclo[21.8.8.23,6.218,21.110,14]tetratetraconta-3(44),4,6(43),10(42),11,13,18,20,40-nonaene-9,15-dione is sourced from PubChem (CID 10952316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).