2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide

C19H28N4O3 — CID 59053917

IUPAC2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide
SMILESNC1CC2OC1C1CN(CC(=O)NC34CC5CC(CC(C5)N3)C4)C(=O)C21
InChIInChI=1S/C19H28N4O3/c20-13-4-14-16-12(17(13)26-14)7-23(18(16)25)8-15(24)22-19-5-9-1-10(6-19)3-11(2-9)21-19/h9-14,16-17,21H,1-8,20H2,(H,22,24)
InChIKeyAURKSCOPMPVIKB-UHFFFAOYSA-N
MW360.46 g/mol
LogP-0.45
Rot. Bonds3

About 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide

2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide (PubChem CID 59053917) has the molecular formula C19H28N4O3 and a molecular weight of 360.46 g/mol. Its IUPAC name is 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide.

Molecular Properties

Compound Name2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide
PubChem CID59053917
Molecular FormulaC19H28N4O3
Molecular Weight360.46 g/mol
Exact Mass360.22
IUPAC Name2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide
SMILESNC1CC2OC1C1CN(CC(=O)NC34CC5CC(CC(C5)N3)C4)C(=O)C21
InChIInChI=1S/C19H28N4O3/c20-13-4-14-16-12(17(13)26-14)7-23(18(16)25)8-15(24)22-19-5-9-1-10(6-19)3-11(2-9)21-19/h9-14,16-17,21H,1-8,20H2,(H,22,24)
InChIKeyAURKSCOPMPVIKB-UHFFFAOYSA-N
XLogP-0.45
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.46
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide?
The IUPAC name of 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide (CID 59053917) is 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide.
What is the SMILES notation for 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide?
The canonical SMILES for 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide is NC1CC2OC1C1CN(CC(=O)NC34CC5CC(CC(C5)N3)C4)C(=O)C21.
What is the InChIKey of 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide?
The InChIKey is AURKSCOPMPVIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3/c20-13-4-14-16-12(17(13)26-14)7-23(18(16)25)8-15(24)22-19-5-9-1-10(6-19)3-11(2-9)21-19/h9-14,16-17,21H,1-8,20H2,(H,22,24).
What are the key properties of 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide?
2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide has a molecular weight of 360.46 g/mol, XLogP of -0.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-3-oxo-3a,4,5,6,7,7a-hexahydro-1H-4,7-epoxyisoindol-2-yl)-N-(2-azatricyclo[3.3.1.13,7]decan-1-yl)acetamide is sourced from PubChem (CID 59053917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).