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

C23H22N2O4 — CID 56950028

IUPAC4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H22N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h2-5,8-11,14-15,19-20H,6-7,12H2,1H3,(H,24,26)/t14-,15+,19-,20+
InChIKeyRNIRESSYHUZINF-LOHFZDIYSA-N
MW390.44 g/mol
LogP3.48
Rot. Bonds4

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

4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide (PubChem CID 56950028) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide
PubChem CID56950028
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1
InChIInChI=1S/C23H22N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h2-5,8-11,14-15,19-20H,6-7,12H2,1H3,(H,24,26)/t14-,15+,19-,20+
InChIKeyRNIRESSYHUZINF-LOHFZDIYSA-N
XLogP3.48
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide (CID 56950028) is 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(N2C(=O)[C@@H]3[C@@H]4CC[C@@H](C4)[C@@H]3C2=O)cc1.
What is the InChIKey of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide?
The InChIKey is RNIRESSYHUZINF-LOHFZDIYSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-29-18-5-3-2-4-17(18)24-21(26)13-8-10-16(11-9-13)25-22(27)19-14-6-7-15(12-14)20(19)23(25)28/h2-5,8-11,14-15,19-20H,6-7,12H2,1H3,(H,24,26)/t14-,15+,19-,20+.
What are the key properties of 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide?
4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide has a molecular weight of 390.44 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 56950028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).