4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

C22H25N3O3 — CID 10992513

IUPAC4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccncc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-19-8-7-16(13-20(19)28-2)21-17-5-3-4-6-18(17)22(26)25(24-21)14-15-9-11-23-12-10-15/h7-13,17-18H,3-6,14H2,1-2H3
InChIKeyMGLGPHGYDFRMFI-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.65
Rot. Bonds5

About 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one

4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 10992513) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID10992513
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(Cc3ccncc3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C22H25N3O3/c1-27-19-8-7-16(13-20(19)28-2)21-17-5-3-4-6-18(17)22(26)25(24-21)14-15-9-11-23-12-10-15/h7-13,17-18H,3-6,14H2,1-2H3
InChIKeyMGLGPHGYDFRMFI-UHFFFAOYSA-N
XLogP3.65
TPSA64.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 10992513) is 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(Cc3ccncc3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is MGLGPHGYDFRMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-27-19-8-7-16(13-20(19)28-2)21-17-5-3-4-6-18(17)22(26)25(24-21)14-15-9-11-23-12-10-15/h7-13,17-18H,3-6,14H2,1-2H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 379.46 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethoxyphenyl)-2-(pyridin-4-ylmethyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 10992513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).