7,22-bis(prop-2-enoxy)-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

C38H36N4O6 — CID 11982615

IUPAC7,22-bis(prop-2-enoxy)-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
SMILESC=CCOc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(OCC=C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O
InChIInChI=1S/C38H36N4O6/c1-3-13-47-33-17-29-15-30(18-33)36(44)40-22-26-7-11-28(12-8-26)24-42-38(46)32-16-31(19-34(20-32)48-14-4-2)37(45)41-23-27-9-5-25(6-10-27)21-39-35(29)43/h3-12,15-20H,1-2,13-14,21-24H2,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyOQBPLXOHLARUKG-UHFFFAOYSA-N
MW644.73 g/mol
LogP4.85
Rot. Bonds6

About 7,22-bis(prop-2-enoxy)-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

7,22-bis(prop-2-enoxy)-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 (PubChem CID 11982615) has the molecular formula C38H36N4O6 and a molecular weight of 644.73 g/mol. Its IUPAC name is 7,22-bis(prop-2-enoxy)-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.

Molecular Properties

Compound Name7,22-bis(prop-2-enoxy)-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
PubChem CID11982615
Molecular FormulaC38H36N4O6
Molecular Weight644.73 g/mol
Exact Mass644.26
IUPAC Name7,22-bis(prop-2-enoxy)-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
SMILESC=CCOc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(OCC=C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O
InChIInChI=1S/C38H36N4O6/c1-3-13-47-33-17-29-15-30(18-33)36(44)40-22-26-7-11-28(12-8-26)24-42-38(46)32-16-31(19-34(20-32)48-14-4-2)37(45)41-23-27-9-5-25(6-10-27)21-39-35(29)43/h3-12,15-20H,1-2,13-14,21-24H2,(H,39,43)(H,40,44)(H,41,45)(H,42,46)
InChIKeyOQBPLXOHLARUKG-UHFFFAOYSA-N
XLogP4.85
TPSA134.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.73
LogP ≤ 54.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 7,22-bis(prop-2-enoxy)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,22-bis(prop-2-enoxy)-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?
The IUPAC name of 7,22-bis(prop-2-enoxy)-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 11982615) is 7,22-bis(prop-2-enoxy)-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.
What is the SMILES notation for 7,22-bis(prop-2-enoxy)-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?
The canonical SMILES for 7,22-bis(prop-2-enoxy)-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 is C=CCOc1cc2cc(c1)C(=O)NCc1ccc(cc1)CNC(=O)c1cc(OCC=C)cc(c1)C(=O)NCc1ccc(cc1)CNC2=O.
What is the InChIKey of 7,22-bis(prop-2-enoxy)-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?
The InChIKey is OQBPLXOHLARUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N4O6/c1-3-13-47-33-17-29-15-30(18-33)36(44)40-22-26-7-11-28(12-8-26)24-42-38(46)32-16-31(19-34(20-32)48-14-4-2)37(45)41-23-27-9-5-25(6-10-27)21-39-35(29)43/h3-12,15-20H,1-2,13-14,21-24H2,(H,39,43)(H,40,44)(H,41,45)(H,42,46).
What are the key properties of 7,22-bis(prop-2-enoxy)-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?
7,22-bis(prop-2-enoxy)-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 has a molecular weight of 644.73 g/mol, XLogP of 4.85, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,22-bis(prop-2-enoxy)-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 is sourced from PubChem (CID 11982615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).