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

C29H36N2O4 — CID 10096538

IUPAC3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(O)cc2c1Nc1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H36N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(35-5)28(24)30-27-23(29(31)34)13-8-14-25(27)33/h8-9,11,13-15,17-18,30,32-33H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyCJXFJMIDUAENBA-JAGDBARYSA-N
MW476.62 g/mol
LogP7.23
Rot. Bonds9

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

3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10096538) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10096538
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cc(O)cc2c1Nc1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C29H36N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(35-5)28(24)30-27-23(29(31)34)13-8-14-25(27)33/h8-9,11,13-15,17-18,30,32-33H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyCJXFJMIDUAENBA-JAGDBARYSA-N
XLogP7.23
TPSA82.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 57.23
H-Bond Donors ≤ 53
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-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 10096538) is 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.
What is the SMILES notation for 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is COc1cc(O)cc2c1Nc1c(O)cccc1C(=O)N2C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is CJXFJMIDUAENBA-JAGDBARYSA-N. The full InChI is InChI=1S/C29H36N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-26(35-5)28(24)30-27-23(29(31)34)13-8-14-25(27)33/h8-9,11,13-15,17-18,30,32-33H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+.
What are the key properties of 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one has a molecular weight of 476.62 g/mol, XLogP of 7.23, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,10-dihydroxy-1-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is sourced from PubChem (CID 10096538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).