N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide

C26H27N3O6 — CID 102473869

IUPACN-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
SMILESCCN1C(=O)C2C(C1=O)C1(C)C(C(C)=O)=CC2(NC(=O)c2ccccc2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C26H27N3O6/c1-5-28-21(32)16-18(23(28)34)26(27-20(31)14-10-8-7-9-11-14)12-15(13(3)30)25(16,4)17-19(26)24(35)29(6-2)22(17)33/h7-12,16-19H,5-6H2,1-4H3,(H,27,31)
InChIKeyXMSODZNCKZVHML-UHFFFAOYSA-N
MW477.52 g/mol
LogP0.95
Rot. Bonds5

About N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide

N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide (PubChem CID 102473869) has the molecular formula C26H27N3O6 and a molecular weight of 477.52 g/mol. Its IUPAC name is N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide.

Molecular Properties

Compound NameN-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
PubChem CID102473869
Molecular FormulaC26H27N3O6
Molecular Weight477.52 g/mol
Exact Mass477.19
IUPAC NameN-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide
SMILESCCN1C(=O)C2C(C1=O)C1(C)C(C(C)=O)=CC2(NC(=O)c2ccccc2)C2C(=O)N(CC)C(=O)C21
InChIInChI=1S/C26H27N3O6/c1-5-28-21(32)16-18(23(28)34)26(27-20(31)14-10-8-7-9-11-14)12-15(13(3)30)25(16,4)17-19(26)24(35)29(6-2)22(17)33/h7-12,16-19H,5-6H2,1-4H3,(H,27,31)
InChIKeyXMSODZNCKZVHML-UHFFFAOYSA-N
XLogP0.95
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,6R,8S,12R)-14-acetyl-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022153
N-[(2R,6S,8R,12S)-4,10-diethyl-3,5,9,11-tetraoxo-7-phenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 101434321
N-[(2R,6S,8R,12S)-14-(4-methoxyphenyl)-7-methyl-3,5,9,11-tetraoxo-4,10-diphenyl-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 101450604
6,6-dimethyl-3-phenacyl-3-azabicyclo[3.1.0]hexane-2,4-dione
CID 64688348
N-(13,18-dimethyl-12,14,17,19-tetraoxo-13,18-diazapentacyclo[8.5.5.01,8.011,15.016,20]icos-8-en-10-yl)benzamide
CID 74962129
N-ethylbenzamide
CID 160772566
N-[(2S,6R,8S,12R)-7-methyl-3,5,9,11-tetraoxo-4,10-dioxatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl]benzamide
CID 12022149
N-ethylbenzamide;hydrochloride
CID 57444995
N-(2-acetyl-6,6-dimethyl-3-bicyclo[3.1.0]hex-2-enyl)benzamide
CID 3729268
N-(3-methyl-2,4-dioxothiolan-3-yl)benzamide
CID 126753898
17-ethyl-16,18-dioxo-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-1-carboxylic acid
CID 2873095
N-[5-(2-amino-2-oxoethyl)-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 3293736

Frequently Asked Questions

What is the IUPAC name of N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide?
The IUPAC name of N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide (CID 102473869) is N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide.
What is the SMILES notation for N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide?
The canonical SMILES for N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide is CCN1C(=O)C2C(C1=O)C1(C)C(C(C)=O)=CC2(NC(=O)c2ccccc2)C2C(=O)N(CC)C(=O)C21.
What is the InChIKey of N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide?
The InChIKey is XMSODZNCKZVHML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O6/c1-5-28-21(32)16-18(23(28)34)26(27-20(31)14-10-8-7-9-11-14)12-15(13(3)30)25(16,4)17-19(26)24(35)29(6-2)22(17)33/h7-12,16-19H,5-6H2,1-4H3,(H,27,31).
What are the key properties of N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide?
N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide has a molecular weight of 477.52 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(14-acetyl-4,10-diethyl-7-methyl-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-1-yl)benzamide is sourced from PubChem (CID 102473869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).