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

C24H24N2O3 — CID 18153941

IUPAC2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H24N2O3/c1-2-14-7-3-5-9-18(14)25-22(27)17-8-4-6-10-19(17)26-23(28)20-15-11-12-16(13-15)21(20)24(26)29/h3-10,15-16,20-21H,2,11-13H2,1H3,(H,25,27)/t15-,16-,20-,21+/m1/s1
InChIKeyIOBRJRAIZPACMS-NBJYBMASSA-N
MW388.47 g/mol
LogP4.04
Rot. Bonds4

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

2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide (PubChem CID 18153941) has the molecular formula C24H24N2O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide.

Molecular Properties

Compound Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
PubChem CID18153941
Molecular FormulaC24H24N2O3
Molecular Weight388.47 g/mol
Exact Mass388.18
IUPAC Name2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide
SMILESCCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C24H24N2O3/c1-2-14-7-3-5-9-18(14)25-22(27)17-8-4-6-10-19(17)26-23(28)20-15-11-12-16(13-15)21(20)24(26)29/h3-10,15-16,20-21H,2,11-13H2,1H3,(H,25,27)/t15-,16-,20-,21+/m1/s1
InChIKeyIOBRJRAIZPACMS-NBJYBMASSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.47
LogP ≤ 54.04
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,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide?
The IUPAC name of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide (CID 18153941) is 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide.
What is the SMILES notation for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide?
The canonical SMILES for 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide is CCc1ccccc1NC(=O)c1ccccc1N1C(=O)[C@@H]2[C@@H]3CC[C@H](C3)[C@@H]2C1=O.
What is the InChIKey of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide?
The InChIKey is IOBRJRAIZPACMS-NBJYBMASSA-N. The full InChI is InChI=1S/C24H24N2O3/c1-2-14-7-3-5-9-18(14)25-22(27)17-8-4-6-10-19(17)26-23(28)20-15-11-12-16(13-15)21(20)24(26)29/h3-10,15-16,20-21H,2,11-13H2,1H3,(H,25,27)/t15-,16-,20-,21+/m1/s1.
What are the key properties of 2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide?
2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide has a molecular weight of 388.47 g/mol, XLogP of 4.04, 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,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(2-ethylphenyl)benzamide is sourced from PubChem (CID 18153941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).