3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

C28H36N2O4 — CID 143942458

IUPAC3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C28H36N2O4/c1-19(10-7-16-28(3,4)34)8-5-9-20(2)15-17-30-24-18-21(31)13-14-23(24)29-26-22(27(30)33)11-6-12-25(26)32/h6,8,11-15,18,29,31-32,34H,5,7,9-10,16-17H2,1-4H3/b19-8+,20-15+
InChIKeyJMLGTCZTHMQJMI-CDZADUSDSA-N
MW464.61 g/mol
LogP6.42
Rot. Bonds9

About 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one

3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 143942458) has the molecular formula C28H36N2O4 and a molecular weight of 464.61 g/mol. Its IUPAC name is 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID143942458
Molecular FormulaC28H36N2O4
Molecular Weight464.61 g/mol
Exact Mass464.27
IUPAC Name3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESC/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CC/C=C(\C)CCCC(C)(C)O
InChIInChI=1S/C28H36N2O4/c1-19(10-7-16-28(3,4)34)8-5-9-20(2)15-17-30-24-18-21(31)13-14-23(24)29-26-22(27(30)33)11-6-12-25(26)32/h6,8,11-15,18,29,31-32,34H,5,7,9-10,16-17H2,1-4H3/b19-8+,20-15+
InChIKeyJMLGTCZTHMQJMI-CDZADUSDSA-N
XLogP6.42
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 56.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 143942458) is 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is C/C(=C\CN1C(=O)c2cccc(O)c2Nc2ccc(O)cc21)CC/C=C(\C)CCCC(C)(C)O.
What is the InChIKey of 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is JMLGTCZTHMQJMI-CDZADUSDSA-N. The full InChI is InChI=1S/C28H36N2O4/c1-19(10-7-16-28(3,4)34)8-5-9-20(2)15-17-30-24-18-21(31)13-14-23(24)29-26-22(27(30)33)11-6-12-25(26)32/h6,8,11-15,18,29,31-32,34H,5,7,9-10,16-17H2,1-4H3/b19-8+,20-15+.
What are the key properties of 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 464.61 g/mol, XLogP of 6.42, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxy-5-[(2E,6E)-11-hydroxy-3,7,11-trimethyldodeca-2,6-dienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 143942458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).