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

C23H19N3O3 — CID 56950030

IUPACN-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C23H19N3O3/c24-12-13-1-7-17(8-2-13)25-21(27)14-5-9-18(10-6-14)26-22(28)19-15-3-4-16(11-15)20(19)23(26)29/h1-2,5-10,15-16,19-20H,3-4,11H2,(H,25,27)/t15-,16+,19-,20+
InChIKeyQOSYXUMQDCFJBA-NFQUHZNNSA-N
MW385.42 g/mol
LogP3.35
Rot. Bonds3

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

N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (PubChem CID 56950030) has the molecular formula C23H19N3O3 and a molecular weight of 385.42 g/mol. Its IUPAC name is N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.

Molecular Properties

Compound NameN-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
PubChem CID56950030
Molecular FormulaC23H19N3O3
Molecular Weight385.42 g/mol
Exact Mass385.14
IUPAC NameN-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide
SMILESN#Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1
InChIInChI=1S/C23H19N3O3/c24-12-13-1-7-17(8-2-13)25-21(27)14-5-9-18(10-6-14)26-22(28)19-15-3-4-16(11-15)20(19)23(26)29/h1-2,5-10,15-16,19-20H,3-4,11H2,(H,25,27)/t15-,16+,19-,20+
InChIKeyQOSYXUMQDCFJBA-NFQUHZNNSA-N
XLogP3.35
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.35
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 N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The IUPAC name of N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide (CID 56950030) is N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide.
What is the SMILES notation for N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The canonical SMILES for N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is N#Cc1ccc(NC(=O)c2ccc(N3C(=O)[C@@H]4[C@@H]5CC[C@@H](C5)[C@@H]4C3=O)cc2)cc1.
What is the InChIKey of N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
The InChIKey is QOSYXUMQDCFJBA-NFQUHZNNSA-N. The full InChI is InChI=1S/C23H19N3O3/c24-12-13-1-7-17(8-2-13)25-21(27)14-5-9-18(10-6-14)26-22(28)19-15-3-4-16(11-15)20(19)23(26)29/h1-2,5-10,15-16,19-20H,3-4,11H2,(H,25,27)/t15-,16+,19-,20+.
What are the key properties of N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide?
N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide has a molecular weight of 385.42 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanophenyl)-4-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzamide is sourced from PubChem (CID 56950030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).