3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene

C34H34N2O4 — CID 11226408

About 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene

3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene (PubChem CID 11226408) has the molecular formula C34H34N2O4 and a molecular weight of 534.66 g/mol. Its IUPAC name is 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene.

Molecular Properties

• Compound Name: 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene
• PubChem CID: 11226408
• Molecular Formula: C34H34N2O4
• Molecular Weight: 534.66 g/mol
• Exact Mass: 534.25
• IUPAC Name: 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene
• SMILES: COc1cccc2c1-c1ccc3ccc4ccc(nc4c3n1)-c1c(OC)cccc1OCCCCCCCCO2
• InChI: InChI=1S/C34H34N2O4/c1-37-27-11-9-13-29-31(27)25-19-17-23-15-16-24-18-20-26(36-34(24)33(23)35-25)32-28(38-2)12-10-14-30(32)40-22-8-6-4-3-5-7-21-39-29/h9-20H,3-8,21-22H2,1-2H3
• InChIKey: AGEIQYIVCDHESB-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 62.70 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.66
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene?

The IUPAC name of 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene (CID 11226408) is 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene.

What is the SMILES notation for 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene?

The canonical SMILES for 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene is COc1cccc2c1-c1ccc3ccc4ccc(nc4c3n1)-c1c(OC)cccc1OCCCCCCCCO2.

What is the InChIKey of 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene?

The InChIKey is AGEIQYIVCDHESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N2O4/c1-37-27-11-9-13-29-31(27)25-19-17-23-15-16-24-18-20-26(36-34(24)33(23)35-25)32-28(38-2)12-10-14-30(32)40-22-8-6-4-3-5-7-21-39-29/h9-20H,3-8,21-22H2,1-2H3.

What are the key properties of 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene?

3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene has a molecular weight of 534.66 g/mol, XLogP of 8.25, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,22-dimethoxy-8,17-dioxa-33,36-diazahexacyclo[22.8.4.02,7.018,23.027,35.030,34]hexatriaconta-1(33),2(7),3,5,18(23),19,21,24(36),25,27(35),28,30(34),31-tridecaene is sourced from PubChem (CID 11226408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).