4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile

C21H16N2O3 — CID 68543181

IUPAC4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile
SMILESCOc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2c1C#N
InChIInChI=1S/C21H16N2O3/c1-26-17-9-16(14-5-3-2-4-13(14)15(17)10-22)23-20(24)18-11-6-7-12(8-11)19(18)21(23)25/h2-7,9,11-12,18-19H,8H2,1H3
InChIKeyRPUCVPHNMYCEES-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.03
Rot. Bonds2

About 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile

4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile (PubChem CID 68543181) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile
PubChem CID68543181
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile
SMILESCOc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2c1C#N
InChIInChI=1S/C21H16N2O3/c1-26-17-9-16(14-5-3-2-4-13(14)15(17)10-22)23-20(24)18-11-6-7-12(8-11)19(18)21(23)25/h2-7,9,11-12,18-19H,8H2,1H3
InChIKeyRPUCVPHNMYCEES-UHFFFAOYSA-N
XLogP3.03
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-Dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile
CID 10172232
4-[4-[2-(2,5-Dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21874870
4-[4-[2-(2,3-dihydro-1H-inden-5-yloxy)ethyl]-7-ethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21874909
4-[4-[2-(4-Cyanophenoxy)ethyl]-7-ethyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21874913
4-[4-[2-(3-Cyanophenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21874914
4-[4-[2-(3,5-Dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21874956
4-[4-Butyl-7-[2-(4-cyanophenoxy)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21874988
4-[2-[2-(4-Cyanonaphthalen-1-yl)-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-4-yl]ethoxy]benzene-1,2-dicarbonitrile
CID 21874998
4-[4-Methyl-7-[2-(3-methylphenoxy)ethyl]-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21875101
4-[4-[2-(2,3-Dimethylphenoxy)ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21875138
4-[4-[2-(4-Cyanophenoxy)ethyl]-1,3-dioxo-7-propyl-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21875142
4-[4-[2-[3-(Dimethylamino)phenoxy]ethyl]-7-methyl-1,3-dioxo-3a,5,6,7a-tetrahydro-4,7-epoxyisoindol-2-yl]naphthalene-1-carbonitrile
CID 21875171

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile?
The IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile (CID 68543181) is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile.
What is the SMILES notation for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile?
The canonical SMILES for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile is COc1cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c2ccccc2c1C#N.
What is the InChIKey of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile?
The InChIKey is RPUCVPHNMYCEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-26-17-9-16(14-5-3-2-4-13(14)15(17)10-22)23-20(24)18-11-6-7-12(8-11)19(18)21(23)25/h2-7,9,11-12,18-19H,8H2,1H3.
What are the key properties of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile?
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile has a molecular weight of 344.37 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-2-methoxynaphthalene-1-carbonitrile is sourced from PubChem (CID 68543181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).