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

C29H36N2O4 — CID 10073708

IUPAC1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cccc2c1Nc1c(O)cc(O)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C2=O
InChIInChI=1S/C29H36N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-25(33)28(24)30-27-23(29(31)34)13-8-14-26(27)35-5/h8-9,11,13-15,17-18,30,32-33H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyJTXCKBNGXFBVIN-JAGDBARYSA-N
MW476.62 g/mol
LogP7.23
Rot. Bonds9

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

1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (PubChem CID 10073708) has the molecular formula C29H36N2O4 and a molecular weight of 476.62 g/mol. Its IUPAC name is 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
PubChem CID10073708
Molecular FormulaC29H36N2O4
Molecular Weight476.62 g/mol
Exact Mass476.27
IUPAC Name1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one
SMILESCOc1cccc2c1Nc1c(O)cc(O)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C2=O
InChIInChI=1S/C29H36N2O4/c1-19(2)9-6-10-20(3)11-7-12-21(4)15-16-31-24-17-22(32)18-25(33)28(24)30-27-23(29(31)34)13-8-14-26(27)35-5/h8-9,11,13-15,17-18,30,32-33H,6-7,10,12,16H2,1-5H3/b20-11+,21-15+
InChIKeyJTXCKBNGXFBVIN-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 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The IUPAC name of 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one (CID 10073708) is 1,3-dihydroxy-10-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 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The canonical SMILES for 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one is COc1cccc2c1Nc1c(O)cc(O)cc1N(C/C=C(\C)CC/C=C(\C)CCC=C(C)C)C2=O.
What is the InChIKey of 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
The InChIKey is JTXCKBNGXFBVIN-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)18-25(33)28(24)30-27-23(29(31)34)13-8-14-26(27)35-5/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 1,3-dihydroxy-10-methoxy-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-6-one?
1,3-dihydroxy-10-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 1,3-dihydroxy-10-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 10073708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).