N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide

C22H23N3O4 — CID 46669665

IUPACN-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C22H23N3O4/c26-17(11-25-21(28)18-14-6-7-15(9-14)19(18)22(25)29)23-10-12-2-1-3-16(8-12)24-20(27)13-4-5-13/h1-3,6-8,13-15,18-19H,4-5,9-11H2,(H,23,26)(H,24,27)
InChIKeyLTJQEXASSKLGEV-UHFFFAOYSA-N
MW393.44 g/mol
LogP1.46
Rot. Bonds6

About N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide

N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide (PubChem CID 46669665) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
PubChem CID46669665
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccc(NC(=O)C2CC2)c1
InChIInChI=1S/C22H23N3O4/c26-17(11-25-21(28)18-14-6-7-15(9-14)19(18)22(25)29)23-10-12-2-1-3-16(8-12)24-20(27)13-4-5-13/h1-3,6-8,13-15,18-19H,4-5,9-11H2,(H,23,26)(H,24,27)
InChIKeyLTJQEXASSKLGEV-UHFFFAOYSA-N
XLogP1.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[[(2-methoxyacetyl)amino]methyl]phenyl]cyclopropanecarboxamide
CID 60703389
2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-iodophenyl)acetamide
CID 98511447
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-methylphenyl)acetamide
CID 51406091
N-(3-chlorophenyl)-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 23310387
N-(3-acetylphenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98193630
N-[3-[[[2-(2-oxo-3-propylbenzimidazol-1-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 29304202
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(3-nitrophenyl)acetamide
CID 98208528
N-[3-[(3,3-diphenylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 29303854
N-[3-[[[2-(4-butylphenyl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide
CID 24566999
N-[3-[[[2-(trifluoromethylsulfanyl)acetyl]amino]methyl]phenyl]cyclopentanecarboxamide
CID 55894428
N-[(2-chlorophenyl)methyl]-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98367184
N-[3-[(2-methylpropanoylamino)methyl]phenyl]cyclopropanecarboxamide
CID 17398040

Frequently Asked Questions

What is the IUPAC name of N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide (CID 46669665) is N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)NCc1cccc(NC(=O)C2CC2)c1.
What is the InChIKey of N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide?
The InChIKey is LTJQEXASSKLGEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/c26-17(11-25-21(28)18-14-6-7-15(9-14)19(18)22(25)29)23-10-12-2-1-3-16(8-12)24-20(27)13-4-5-13/h1-3,6-8,13-15,18-19H,4-5,9-11H2,(H,23,26)(H,24,27).
What are the key properties of N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide?
N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide has a molecular weight of 393.44 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]methyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 46669665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).