6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

C29H28N2O5 — CID 176771065

About 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone

6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (PubChem CID 176771065) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

Molecular Properties

• Compound Name: 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• PubChem CID: 176771065
• Molecular Formula: C29H28N2O5
• Molecular Weight: 484.55 g/mol
• Exact Mass: 484.20
• IUPAC Name: 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
• SMILES: CCCCN1C(=O)c2ccc3c4c(c(Oc5cccc(C)c5)cc(c24)C1=O)C(=O)N(CCCC)C3=O
• InChI: InChI=1S/C29H28N2O5/c1-4-6-13-30-26(32)19-11-12-20-24-23(19)21(28(30)34)16-22(36-18-10-8-9-17(3)15-18)25(24)29(35)31(27(20)33)14-7-5-2/h8-12,15-16H,4-7,13-14H2,1-3H3
• InChIKey: RCFWQRLQFUJLMP-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 83.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.55
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The IUPAC name of 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone (CID 176771065) is 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone.

What is the SMILES notation for 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The canonical SMILES for 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is CCCCN1C(=O)c2ccc3c4c(c(Oc5cccc(C)c5)cc(c24)C1=O)C(=O)N(CCCC)C3=O.

What is the InChIKey of 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

The InChIKey is RCFWQRLQFUJLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-4-6-13-30-26(32)19-11-12-20-24-23(19)21(28(30)34)16-22(36-18-10-8-9-17(3)15-18)25(24)29(35)31(27(20)33)14-7-5-2/h8-12,15-16H,4-7,13-14H2,1-3H3.

What are the key properties of 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone?

6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone has a molecular weight of 484.55 g/mol, XLogP of 5.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6,13-dibutyl-2-(3-methylphenoxy)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 176771065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).