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

C22H31N3O3 — CID 18690887

IUPAC4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(C)CC3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C22H31N3O3/c1-24-12-10-16(11-13-24)25-22(26)18-7-5-4-6-17(18)21(23-25)15-8-9-19(27-2)20(14-15)28-3/h8-9,14,16-18H,4-7,10-13H2,1-3H3
InChIKeyOOGZHJPJEGVIGM-UHFFFAOYSA-N
MW385.51 g/mol
LogP3.15
Rot. Bonds4

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

4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 18690887) has the molecular formula C22H31N3O3 and a molecular weight of 385.51 g/mol. Its IUPAC name is 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID18690887
Molecular FormulaC22H31N3O3
Molecular Weight385.51 g/mol
Exact Mass385.24
IUPAC Name4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCOc1ccc(C2=NN(C3CCN(C)CC3)C(=O)C3CCCCC23)cc1OC
InChIInChI=1S/C22H31N3O3/c1-24-12-10-16(11-13-24)25-22(26)18-7-5-4-6-17(18)21(23-25)15-8-9-19(27-2)20(14-15)28-3/h8-9,14,16-18H,4-7,10-13H2,1-3H3
InChIKeyOOGZHJPJEGVIGM-UHFFFAOYSA-N
XLogP3.15
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4aR,8aS)-4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;(E)-but-2-enedioic acid
CID 70003824
(4aS,8aR)-2-[1-[(2R)-2-aminopropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118433
(4aS,8aR)-2-cycloheptyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 70123107
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 71118537
(4aS,8aR)-2-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71117961
[(2R)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 71118366
2-[1-[2-(4-amino-3,5-dichlorophenyl)acetyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 11157411
(4aS,8aR)-2-[1-[(2R)-2-amino-3-phenylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118660
[(2S)-1-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,6,7,8,8a-hexahydrophthalazin-2-yl]piperidin-1-yl]-3-(dimethylamino)-1-oxopropan-2-yl]carbamic acid
CID 71118748
(4aS,8aR)-2-tert-butyl-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 57304196
(4aS,8aR)-2-[1-[(2S)-2-amino-3-pyridin-4-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118139
(4aS,8aR)-2-[1-[(2S)-2-amino-3-thiophen-2-ylpropanoyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one;hydrochloride
CID 71118193

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 18690887) is 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is COc1ccc(C2=NN(C3CCN(C)CC3)C(=O)C3CCCCC23)cc1OC.
What is the InChIKey of 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is OOGZHJPJEGVIGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O3/c1-24-12-10-16(11-13-24)25-22(26)18-7-5-4-6-17(18)21(23-25)15-8-9-19(27-2)20(14-15)28-3/h8-9,14,16-18H,4-7,10-13H2,1-3H3.
What are the key properties of 4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 385.51 g/mol, XLogP of 3.15, 4 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-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 18690887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).