1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol

C27H33N3O — CID 166972572

About 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol

1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol (PubChem CID 166972572) has the molecular formula C27H33N3O and a molecular weight of 415.58 g/mol. Its IUPAC name is 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol.

Molecular Properties

• Compound Name: 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol
• PubChem CID: 166972572
• Molecular Formula: C27H33N3O
• Molecular Weight: 415.58 g/mol
• Exact Mass: 415.26
• IUPAC Name: 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol
• SMILES: C=CC1=NC2C(=C)/N=C(/C=C)CC(/C=C\CC)(CNC(=C)O)CCC2c2ccccc21
• InChI: InChI=1S/C27H33N3O/c1-6-9-15-27(18-28-20(5)31)16-14-24-22-12-10-11-13-23(22)25(8-3)30-26(24)19(4)29-21(7-2)17-27/h7-13,15,24,26,28,31H,2-6,14,16-18H2,1H3/b15-9-,29-21-
• InChIKey: UBTGWPFZLSMJAR-KAUGQIRSSA-N
• XLogP: 6.02
• TPSA: 56.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.58
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol?

The IUPAC name of 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol (CID 166972572) is 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol.

What is the SMILES notation for 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol?

The canonical SMILES for 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol is C=CC1=NC2C(=C)/N=C(/C=C)CC(/C=C\CC)(CNC(=C)O)CCC2c2ccccc21.

What is the InChIKey of 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol?

The InChIKey is UBTGWPFZLSMJAR-KAUGQIRSSA-N. The full InChI is InChI=1S/C27H33N3O/c1-6-9-15-27(18-28-20(5)31)16-14-24-22-12-10-11-13-23(22)25(8-3)30-26(24)19(4)29-21(7-2)17-27/h7-13,15,24,26,28,31H,2-6,14,16-18H2,1H3/b15-9-,29-21-.

What are the key properties of 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol?

1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol has a molecular weight of 415.58 g/mol, XLogP of 6.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[15-[(Z)-but-1-enyl]-8,13-bis(ethenyl)-11-methylidene-9,12-diazatricyclo[8.7.0.02,7]heptadeca-2,4,6,8,12-pentaen-15-yl]methylamino]ethenol is sourced from PubChem (CID 166972572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).