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

C22H28N2O3 — CID 11089927

IUPAC2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C22H28N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h6-7,12-14,16-18H,3-5,8-11H2,1-2H3
InChIKeyQWPPDUCOFLWBIF-UHFFFAOYSA-N
MW368.48 g/mol
LogP4.17
Rot. Bonds4

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

2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 11089927) has the molecular formula C22H28N2O3 and a molecular weight of 368.48 g/mol. Its IUPAC name is 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID11089927
Molecular FormulaC22H28N2O3
Molecular Weight368.48 g/mol
Exact Mass368.21
IUPAC Name2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCCCC3)C(=O)C3CC=CCC23)cc1OC
InChIInChI=1S/C22H28N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h6-7,12-14,16-18H,3-5,8-11H2,1-2H3
InChIKeyQWPPDUCOFLWBIF-UHFFFAOYSA-N
XLogP4.17
TPSA51.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 54.17
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-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 11089927) is 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCCCC3)C(=O)C3CC=CCC23)cc1OC.
What is the InChIKey of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is QWPPDUCOFLWBIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O3/c1-26-19-13-12-15(14-20(19)27-2)21-17-10-6-7-11-18(17)22(25)24(23-21)16-8-4-3-5-9-16/h6-7,12-14,16-18H,3-5,8-11H2,1-2H3.
What are the key properties of 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one?
2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 368.48 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 11089927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).