(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione

C25H33NO3 — CID 173194772

IUPAC(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
SMILESCC1=CCC/C=C/CCCCCCC2=CC(=O)C=C(C2=O)N(C)C(=O)C(C)=C1C
InChIInChI=1S/C25H33NO3/c1-18-14-12-10-8-6-5-7-9-11-13-15-21-16-22(27)17-23(24(21)28)26(4)25(29)20(3)19(18)2/h6,8,14,16-17H,5,7,9-13,15H2,1-4H3/b8-6+,18-14?,20-19?
InChIKeyJXBMVXGJQDQIAW-NMTFMGMVSA-N
MW395.54 g/mol
LogP5.38
Rot. Bonds

About (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione

(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione (PubChem CID 173194772) has the molecular formula C25H33NO3 and a molecular weight of 395.54 g/mol. Its IUPAC name is (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione.

Molecular Properties

Compound Name(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
PubChem CID173194772
Molecular FormulaC25H33NO3
Molecular Weight395.54 g/mol
Exact Mass395.25
IUPAC Name(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione
SMILESCC1=CCC/C=C/CCCCCCC2=CC(=O)C=C(C2=O)N(C)C(=O)C(C)=C1C
InChIInChI=1S/C25H33NO3/c1-18-14-12-10-8-6-5-7-9-11-13-15-21-16-22(27)17-23(24(21)28)26(4)25(29)20(3)19(18)2/h6,8,14,16-17H,5,7,9-13,15H2,1-4H3/b8-6+,18-14?,20-19?
InChIKeyJXBMVXGJQDQIAW-NMTFMGMVSA-N
XLogP5.38
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.54
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
The IUPAC name of (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione (CID 173194772) is (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione.
What is the SMILES notation for (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
The canonical SMILES for (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione is CC1=CCC/C=C/CCCCCCC2=CC(=O)C=C(C2=O)N(C)C(=O)C(C)=C1C.
What is the InChIKey of (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
The InChIKey is JXBMVXGJQDQIAW-NMTFMGMVSA-N. The full InChI is InChI=1S/C25H33NO3/c1-18-14-12-10-8-6-5-7-9-11-13-15-21-16-22(27)17-23(24(21)28)26(4)25(29)20(3)19(18)2/h6,8,14,16-17H,5,7,9-13,15H2,1-4H3/b8-6+,18-14?,20-19?.
What are the key properties of (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione?
(10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione has a molecular weight of 395.54 g/mol, XLogP of 5.38, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-2,4,5,6-tetramethyl-2-azabicyclo[16.3.1]docosa-1(21),4,6,10,18-pentaene-3,20,22-trione is sourced from PubChem (CID 173194772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).