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

C24H32N2O3 — CID 11058378

IUPAC2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C24H32N2O3/c1-28-21-15-14-17(16-22(21)29-2)23-19-12-8-9-13-20(19)24(27)26(25-23)18-10-6-4-3-5-7-11-18/h8-9,14-16,18-20H,3-7,10-13H2,1-2H3
InChIKeyAASKIWUYRYLTIE-UHFFFAOYSA-N
MW396.53 g/mol
LogP4.95
Rot. Bonds4

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

2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11058378) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11058378
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C24H32N2O3/c1-28-21-15-14-17(16-22(21)29-2)23-19-12-8-9-13-20(19)24(27)26(25-23)18-10-6-4-3-5-7-11-18/h8-9,14-16,18-20H,3-7,10-13H2,1-2H3
InChIKeyAASKIWUYRYLTIE-UHFFFAOYSA-N
XLogP4.95
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 54.95
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-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11058378) is 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCCCC3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is AASKIWUYRYLTIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-28-21-15-14-17(16-22(21)29-2)23-19-12-8-9-13-20(19)24(27)26(25-23)18-10-6-4-3-5-7-11-18/h8-9,14-16,18-20H,3-7,10-13H2,1-2H3.
What are the key properties of 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 396.53 g/mol, XLogP of 4.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclooctyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11058378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).