N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide

C18H16N4O3 — CID 100602527

IUPACN-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1cc(C#N)ccn1
InChIInChI=1S/C18H16N4O3/c1-21(13-6-10(8-19)4-5-20-13)14(23)9-22-17(24)15-11-2-3-12(7-11)16(15)18(22)25/h2-6,11-12,15-16H,7,9H2,1H3/t11-,12-,15+,16+/m0/s1
InChIKeyZNTUJEDXDZDJRI-YXAMBPQSSA-N
MW336.35 g/mol
LogP0.72
Rot. Bonds3

About N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide

N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide (PubChem CID 100602527) has the molecular formula C18H16N4O3 and a molecular weight of 336.35 g/mol. Its IUPAC name is N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
PubChem CID100602527
Molecular FormulaC18H16N4O3
Molecular Weight336.35 g/mol
Exact Mass336.12
IUPAC NameN-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide
SMILESCN(C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1cc(C#N)ccn1
InChIInChI=1S/C18H16N4O3/c1-21(13-6-10(8-19)4-5-20-13)14(23)9-22-17(24)15-11-2-3-12(7-11)16(15)18(22)25/h2-6,11-12,15-16H,7,9H2,1H3/t11-,12-,15+,16+/m0/s1
InChIKeyZNTUJEDXDZDJRI-YXAMBPQSSA-N
XLogP0.72
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.35
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The IUPAC name of N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide (CID 100602527) is N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide.
What is the SMILES notation for N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The canonical SMILES for N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide is CN(C(=O)CN1C(=O)[C@H]2[C@H](C1=O)[C@H]1C=C[C@H]2C1)c1cc(C#N)ccn1.
What is the InChIKey of N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
The InChIKey is ZNTUJEDXDZDJRI-YXAMBPQSSA-N. The full InChI is InChI=1S/C18H16N4O3/c1-21(13-6-10(8-19)4-5-20-13)14(23)9-22-17(24)15-11-2-3-12(7-11)16(15)18(22)25/h2-6,11-12,15-16H,7,9H2,1H3/t11-,12-,15+,16+/m0/s1.
What are the key properties of N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide?
N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide has a molecular weight of 336.35 g/mol, XLogP of 0.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyano-2-pyridinyl)-2-[(1R,2R,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-methylacetamide is sourced from PubChem (CID 100602527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).