N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

C22H22N4O2 — CID 22553546

IUPACN-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCCc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C22H22N4O2/c1-2-16-7-3-8-17(15-16)24-20(27)11-6-14-26-21-18(9-4-12-23-21)25-13-5-10-19(25)22(26)28/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,24,27)
InChIKeySBLLAPFNEQTMHD-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.63
Rot. Bonds6

About N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide

N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (PubChem CID 22553546) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.

Molecular Properties

Compound NameN-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
PubChem CID22553546
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
SMILESCCc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1
InChIInChI=1S/C22H22N4O2/c1-2-16-7-3-8-17(15-16)24-20(27)11-6-14-26-21-18(9-4-12-23-21)25-13-5-10-19(25)22(26)28/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,24,27)
InChIKeySBLLAPFNEQTMHD-UHFFFAOYSA-N
XLogP3.63
TPSA68.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide with MolForge

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Related Compounds

N-(3-acetylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide
CID 22553540
ethyl 3-[4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanoylamino]benzoate
CID 22553519
N-[(2R)-butan-2-yl]-3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)propanamide
CID 92687266
4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-(2-thiophen-2-ylethyl)butanamide
CID 22553572
3-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)-N-[(2S)-4-phenylbutan-2-yl]propanamide
CID 92687284
N-(3-chlorophenyl)-4-[(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)methyl]benzamide
CID 46274067
N-(3-ethylphenyl)-3-pyrazol-1-ylpropanamide
CID 46339322
N-[(3-chlorophenyl)methyl]-2-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)acetamide
CID 22553394
N-(3-ethylphenyl)-2-(2-oxo-[1,3]oxazolo[4,5-b]pyridin-3-yl)acetamide
CID 71858085
2-(3-cyclopentyl-2-oxoimidazo[4,5-b]pyridin-1-yl)-N-(3-ethylphenyl)acetamide
CID 53159371
N-(3-ethylphenyl)decanamide
CID 4053743
8-[3-oxo-3-(4-propylpiperazin-1-yl)propyl]-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-7-one
CID 24791943

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The IUPAC name of N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide (CID 22553546) is N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide.
What is the SMILES notation for N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The canonical SMILES for N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is CCc1cccc(NC(=O)CCCn2c(=O)c3cccn3c3cccnc32)c1.
What is the InChIKey of N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
The InChIKey is SBLLAPFNEQTMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-2-16-7-3-8-17(15-16)24-20(27)11-6-14-26-21-18(9-4-12-23-21)25-13-5-10-19(25)22(26)28/h3-5,7-10,12-13,15H,2,6,11,14H2,1H3,(H,24,27).
What are the key properties of N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide?
N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide has a molecular weight of 374.44 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylphenyl)-4-(7-oxo-2,8,10-triazatricyclo[7.4.0.02,6]trideca-1(9),3,5,10,12-pentaen-8-yl)butanamide is sourced from PubChem (CID 22553546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).