[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate

C34H44N4O6 — CID 59164334

IUPAC[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(OC(=O)N(C)C)c2Nc2c(OC(=O)N(C)C)cc(O)cc21
InChIInChI=1S/C34H44N4O6/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-38-27-20-25(39)21-29(44-34(42)37(7)8)31(27)35-30-26(32(38)40)16-11-17-28(30)43-33(41)36(5)6/h11-12,14,16-18,20-21,35,39H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+
InChIKeyKEAFIHXAQZUFCI-WVDADPJUSA-N
MW604.75 g/mol
LogP7.64
Rot. Bonds10

About [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate

[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate (PubChem CID 59164334) has the molecular formula C34H44N4O6 and a molecular weight of 604.75 g/mol. Its IUPAC name is [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate
PubChem CID59164334
Molecular FormulaC34H44N4O6
Molecular Weight604.75 g/mol
Exact Mass604.33
IUPAC Name[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(OC(=O)N(C)C)c2Nc2c(OC(=O)N(C)C)cc(O)cc21
InChIInChI=1S/C34H44N4O6/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-38-27-20-25(39)21-29(44-34(42)37(7)8)31(27)35-30-26(32(38)40)16-11-17-28(30)43-33(41)36(5)6/h11-12,14,16-18,20-21,35,39H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+
InChIKeyKEAFIHXAQZUFCI-WVDADPJUSA-N
XLogP7.64
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.75
LogP ≤ 57.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate?
The IUPAC name of [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate (CID 59164334) is [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate?
The canonical SMILES for [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CN1C(=O)c2cccc(OC(=O)N(C)C)c2Nc2c(OC(=O)N(C)C)cc(O)cc21.
What is the InChIKey of [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate?
The InChIKey is KEAFIHXAQZUFCI-WVDADPJUSA-N. The full InChI is InChI=1S/C34H44N4O6/c1-22(2)12-9-13-23(3)14-10-15-24(4)18-19-38-27-20-25(39)21-29(44-34(42)37(7)8)31(27)35-30-26(32(38)40)16-11-17-28(30)43-33(41)36(5)6/h11-12,14,16-18,20-21,35,39H,9-10,13,15,19H2,1-8H3/b23-14+,24-18+.
What are the key properties of [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate?
[1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate has a molecular weight of 604.75 g/mol, XLogP of 7.64, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(dimethylcarbamoyloxy)-3-hydroxy-6-oxo-5-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]-11H-benzo[b][1,4]benzodiazepin-10-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 59164334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).