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

C21H26N2O3 — CID 11824398

IUPAC2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-18-12-11-14(13-19(18)26-2)20-16-9-5-6-10-17(16)21(24)23(22-20)15-7-3-4-8-15/h5-6,11-13,15-17H,3-4,7-10H2,1-2H3
InChIKeyOPMPGFFLKCUJGU-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.78
Rot. Bonds4

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

2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11824398) has the molecular formula C21H26N2O3 and a molecular weight of 354.45 g/mol. Its IUPAC name is 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11824398
Molecular FormulaC21H26N2O3
Molecular Weight354.45 g/mol
Exact Mass354.19
IUPAC Name2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C21H26N2O3/c1-25-18-12-11-14(13-19(18)26-2)20-16-9-5-6-10-17(16)21(24)23(22-20)15-7-3-4-8-15/h5-6,11-13,15-17H,3-4,7-10H2,1-2H3
InChIKeyOPMPGFFLKCUJGU-UHFFFAOYSA-N
XLogP3.78
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.78
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-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11824398) is 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCC3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is OPMPGFFLKCUJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3/c1-25-18-12-11-14(13-19(18)26-2)20-16-9-5-6-10-17(16)21(24)23(22-20)15-7-3-4-8-15/h5-6,11-13,15-17H,3-4,7-10H2,1-2H3.
What are the key properties of 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11824398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).