dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate

C36H32N4O8 — CID 122216604

IUPACdimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate
SMILESCOC(=O)c1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(cc(C(=O)OC)c1)C(=O)NCc1ccc(cc1)CNC2=O
InChIInChI=1S/C36H32N4O8/c1-47-35(45)29-13-25-11-26(14-29)32(42)38-18-22-5-9-24(10-6-22)20-40-34(44)28-12-27(15-30(16-28)36(46)48-2)33(43)39-19-23-7-3-21(4-8-23)17-37-31(25)41/h3-16H,17-20H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeySLCITKODGNTTFF-UHFFFAOYSA-N
MW648.67 g/mol
LogP3.29
Rot. Bonds2

About dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate

dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate (PubChem CID 122216604) has the molecular formula C36H32N4O8 and a molecular weight of 648.67 g/mol. Its IUPAC name is dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate
PubChem CID122216604
Molecular FormulaC36H32N4O8
Molecular Weight648.67 g/mol
Exact Mass648.22
IUPAC Namedimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate
SMILESCOC(=O)c1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(cc(C(=O)OC)c1)C(=O)NCc1ccc(cc1)CNC2=O
InChIInChI=1S/C36H32N4O8/c1-47-35(45)29-13-25-11-26(14-29)32(42)38-18-22-5-9-24(10-6-22)20-40-34(44)28-12-27(15-30(16-28)36(46)48-2)33(43)39-19-23-7-3-21(4-8-23)17-37-31(25)41/h3-16H,17-20H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)
InChIKeySLCITKODGNTTFF-UHFFFAOYSA-N
XLogP3.29
TPSA169.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500648.67
LogP ≤ 53.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate?
The IUPAC name of dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate (CID 122216604) is dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate.
What is the SMILES notation for dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate?
The canonical SMILES for dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate is COC(=O)c1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(cc(C(=O)OC)c1)C(=O)NCc1ccc(cc1)CNC2=O.
What is the InChIKey of dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate?
The InChIKey is SLCITKODGNTTFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O8/c1-47-35(45)29-13-25-11-26(14-29)32(42)38-18-22-5-9-24(10-6-22)20-40-34(44)28-12-27(15-30(16-28)36(46)48-2)33(43)39-19-23-7-3-21(4-8-23)17-37-31(25)41/h3-16H,17-20H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44).
What are the key properties of dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate?
dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate has a molecular weight of 648.67 g/mol, XLogP of 3.29, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4,10,19,25-tetraoxo-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-7,22-dicarboxylate is sourced from PubChem (CID 122216604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).