4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

C28H41N3O — CID 177208142

About 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene

4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (PubChem CID 177208142) has the molecular formula C28H41N3O and a molecular weight of 435.66 g/mol. Its IUPAC name is 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

Molecular Properties

• Compound Name: 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
• PubChem CID: 177208142
• Molecular Formula: C28H41N3O
• Molecular Weight: 435.66 g/mol
• Exact Mass: 435.32
• IUPAC Name: 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene
• SMILES: C=C(OC(C)(C)C)/C(=C\C=C/C)CCCN1CCC2C(C1)c1cccc3c1N2CCN3C
• InChI: InChI=1S/C28H41N3O/c1-7-8-11-22(21(2)32-28(3,4)5)12-10-16-30-17-15-25-24(20-30)23-13-9-14-26-27(23)31(25)19-18-29(26)6/h7-9,11,13-14,24-25H,2,10,12,15-20H2,1,3-6H3/b8-7-,22-11-
• InChIKey: UEIVRNKXZSAHRS-MPSUDAJMSA-N
• XLogP: 5.73
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	435.66
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?

The IUPAC name of 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene (CID 177208142) is 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene.

What is the SMILES notation for 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?

The canonical SMILES for 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is C=C(OC(C)(C)C)/C(=C\C=C/C)CCCN1CCC2C(C1)c1cccc3c1N2CCN3C.

What is the InChIKey of 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?

The InChIKey is UEIVRNKXZSAHRS-MPSUDAJMSA-N. The full InChI is InChI=1S/C28H41N3O/c1-7-8-11-22(21(2)32-28(3,4)5)12-10-16-30-17-15-25-24(20-30)23-13-9-14-26-27(23)31(25)19-18-29(26)6/h7-9,11,13-14,24-25H,2,10,12,15-20H2,1,3-6H3/b8-7-,22-11-.

What are the key properties of 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene?

4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene has a molecular weight of 435.66 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-12-[(4Z,6Z)-4-[1-[(2-methylpropan-2-yl)oxy]ethenyl]octa-4,6-dienyl]-1,4,12-triazatetracyclo[7.6.1.05,16.010,15]hexadeca-5,7,9(16)-triene is sourced from PubChem (CID 177208142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).