5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

C28H36N2O4 — CID 143942400

About 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one

5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143942400) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

• Compound Name: 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
• PubChem CID: 143942400
• Molecular Formula: C28H36N2O4
• Molecular Weight: 464.61 g/mol
• Exact Mass: 464.27
• IUPAC Name: 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one
• SMILES: C/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CC/C=C(\C)CCOC(C)(C)C
• InChI: InChI=1S/C28H36N2O4/c1-19(8-6-9-20(2)15-17-34-28(3,4)5)14-16-30-24-18-21(31)12-13-23(24)29-26-22(27(30)33)10-7-11-25(26)32/h7,9-14,18,29,31-32H,6,8,15-17H2,1-5H3/b19-14+,20-9+
• InChIKey: BSRRJCLOAZRGRB-APFDVHGWSA-N
• XLogP: 6.68
• TPSA: 82.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.61
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

The IUPAC name of 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one (CID 143942400) is 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one.

What is the SMILES notation for 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

The canonical SMILES for 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is C/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CC/C=C(\C)CCOC(C)(C)C.

What is the InChIKey of 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

The InChIKey is BSRRJCLOAZRGRB-APFDVHGWSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(8-6-9-20(2)15-17-34-28(3,4)5)14-16-30-24-18-21(31)12-13-23(24)29-26-22(27(30)33)10-7-11-25(26)32/h7,9-14,18,29,31-32H,6,8,15-17H2,1-5H3/b19-14+,20-9+.

What are the key properties of 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one?

5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 464.61 g/mol, XLogP of 6.68, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,6E)-3,7-dimethyl-9-[(2-methylpropan-2-yl)oxy]nona-2,6-dienyl]-3,10-dihydroxy-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143942400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).