2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

C26H32N2O3 — CID 10938708

IUPAC2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3C4CC5CC(C4)CC3C5)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C26H32N2O3/c1-30-22-8-7-17(14-23(22)31-2)24-20-5-3-4-6-21(20)26(29)28(27-24)25-18-10-15-9-16(12-18)13-19(25)11-15/h3-4,7-8,14-16,18-21,25H,5-6,9-13H2,1-2H3
InChIKeyCSNUCLKQPKBQNG-UHFFFAOYSA-N
MW420.55 g/mol
LogP4.66
Rot. Bonds4

About 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one

2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 10938708) has the molecular formula C26H32N2O3 and a molecular weight of 420.55 g/mol. Its IUPAC name is 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID10938708
Molecular FormulaC26H32N2O3
Molecular Weight420.55 g/mol
Exact Mass420.24
IUPAC Name2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3C4CC5CC(C4)CC3C5)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C26H32N2O3/c1-30-22-8-7-17(14-23(22)31-2)24-20-5-3-4-6-21(20)26(29)28(27-24)25-18-10-15-9-16(12-18)13-19(25)11-15/h3-4,7-8,14-16,18-21,25H,5-6,9-13H2,1-2H3
InChIKeyCSNUCLKQPKBQNG-UHFFFAOYSA-N
XLogP4.66
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.55
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 10938708) is 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3C4CC5CC(C4)CC3C5)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is CSNUCLKQPKBQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N2O3/c1-30-22-8-7-17(14-23(22)31-2)24-20-5-3-4-6-21(20)26(29)28(27-24)25-18-10-15-9-16(12-18)13-19(25)11-15/h3-4,7-8,14-16,18-21,25H,5-6,9-13H2,1-2H3.
What are the key properties of 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 420.55 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-adamantyl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 10938708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).