2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide

C19H22N2O3 — CID 131975062

IUPAC2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H22N2O3/c1-11-2-4-12(5-3-11)9-20-15(22)10-21-18(23)16-13-6-7-14(8-13)17(16)19(21)24/h2-5,13-14,16-17H,6-10H2,1H3,(H,20,22)/t13-,14+,16-,17+
InChIKeyLXWMCLMWCGLBCH-MDBPOYHNSA-N
MW326.40 g/mol
LogP1.64
Rot. Bonds4

About 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide

2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide (PubChem CID 131975062) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide
PubChem CID131975062
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Name2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide
SMILESCc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C19H22N2O3/c1-11-2-4-12(5-3-11)9-20-15(22)10-21-18(23)16-13-6-7-14(8-13)17(16)19(21)24/h2-5,13-14,16-17H,6-10H2,1H3,(H,20,22)/t13-,14+,16-,17+
InChIKeyLXWMCLMWCGLBCH-MDBPOYHNSA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The IUPAC name of 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide (CID 131975062) is 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide is Cc1ccc(CNC(=O)CN2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
The InChIKey is LXWMCLMWCGLBCH-MDBPOYHNSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-11-2-4-12(5-3-11)9-20-15(22)10-21-18(23)16-13-6-7-14(8-13)17(16)19(21)24/h2-5,13-14,16-17H,6-10H2,1H3,(H,20,22)/t13-,14+,16-,17+.
What are the key properties of 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide?
2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide has a molecular weight of 326.40 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-[(4-methylphenyl)methyl]acetamide is sourced from PubChem (CID 131975062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).