4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile

C20H17N3O3 — CID 10172232

IUPAC4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile
SMILESCOc1cc(N2C(=O)C3C4CCC(C4)N3C2=O)c2ccccc2c1C#N
InChIInChI=1S/C20H17N3O3/c1-26-17-9-16(14-5-3-2-4-13(14)15(17)10-21)23-19(24)18-11-6-7-12(8-11)22(18)20(23)25/h2-5,9,11-12,18H,6-8H2,1H3
InChIKeyNIBXOWJCSOZTIA-UHFFFAOYSA-N
MW347.37 g/mol
LogP3.04
Rot. Bonds2

About 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile

4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile (PubChem CID 10172232) has the molecular formula C20H17N3O3 and a molecular weight of 347.37 g/mol. Its IUPAC name is 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile
PubChem CID10172232
Molecular FormulaC20H17N3O3
Molecular Weight347.37 g/mol
Exact Mass347.13
IUPAC Name4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile
SMILESCOc1cc(N2C(=O)C3C4CCC(C4)N3C2=O)c2ccccc2c1C#N
InChIInChI=1S/C20H17N3O3/c1-26-17-9-16(14-5-3-2-4-13(14)15(17)10-21)23-19(24)18-11-6-7-12(8-11)22(18)20(23)25/h2-5,9,11-12,18H,6-8H2,1H3
InChIKeyNIBXOWJCSOZTIA-UHFFFAOYSA-N
XLogP3.04
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile?
The IUPAC name of 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile (CID 10172232) is 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile.
What is the SMILES notation for 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile?
The canonical SMILES for 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile is COc1cc(N2C(=O)C3C4CCC(C4)N3C2=O)c2ccccc2c1C#N.
What is the InChIKey of 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile?
The InChIKey is NIBXOWJCSOZTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O3/c1-26-17-9-16(14-5-3-2-4-13(14)15(17)10-21)23-19(24)18-11-6-7-12(8-11)22(18)20(23)25/h2-5,9,11-12,18H,6-8H2,1H3.
What are the key properties of 4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile?
4-(3,5-dioxo-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile has a molecular weight of 347.37 g/mol, XLogP of 3.04, 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-2,4-diazatricyclo[5.2.1.02,6]decan-4-yl)-2-methoxynaphthalene-1-carbonitrile is sourced from PubChem (CID 10172232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).