N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide

C17H19N3O3 — CID 131975063

IUPACN-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide
SMILESNc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H]4CCC4[C@@H]3C2=O)cc1
InChIInChI=1S/C17H19N3O3/c18-10-3-1-9(2-4-10)7-19-13(21)8-20-16(22)14-11-5-6-12(11)15(14)17(20)23/h1-4,11-12,14-15H,5-8,18H2,(H,19,21)/t11-,12?,14-,15+/m1/s1
InChIKeyYICSJEWCEIIEKH-IKKMQULASA-N
MW313.36 g/mol
LogP0.53
Rot. Bonds4

About N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide

N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide (PubChem CID 131975063) has the molecular formula C17H19N3O3 and a molecular weight of 313.36 g/mol. Its IUPAC name is N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide
PubChem CID131975063
Molecular FormulaC17H19N3O3
Molecular Weight313.36 g/mol
Exact Mass313.14
IUPAC NameN-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide
SMILESNc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H]4CCC4[C@@H]3C2=O)cc1
InChIInChI=1S/C17H19N3O3/c18-10-3-1-9(2-4-10)7-19-13(21)8-20-16(22)14-11-5-6-12(11)15(14)17(20)23/h1-4,11-12,14-15H,5-8,18H2,(H,19,21)/t11-,12?,14-,15+/m1/s1
InChIKeyYICSJEWCEIIEKH-IKKMQULASA-N
XLogP0.53
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide?
The IUPAC name of N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide (CID 131975063) is N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide.
What is the SMILES notation for N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide?
The canonical SMILES for N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide is Nc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H]4CCC4[C@@H]3C2=O)cc1.
What is the InChIKey of N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide?
The InChIKey is YICSJEWCEIIEKH-IKKMQULASA-N. The full InChI is InChI=1S/C17H19N3O3/c18-10-3-1-9(2-4-10)7-19-13(21)8-20-16(22)14-11-5-6-12(11)15(14)17(20)23/h1-4,11-12,14-15H,5-8,18H2,(H,19,21)/t11-,12?,14-,15+/m1/s1.
What are the key properties of N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide?
N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide has a molecular weight of 313.36 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)methyl]-2-[(1S,5R,6R)-7,9-dioxo-8-azatricyclo[4.3.0.02,5]nonan-8-yl]acetamide is sourced from PubChem (CID 131975063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).