(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one

C25H33N3O5S — CID 91547374

IUPAC(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCS(=O)(=O)C=CN1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C25H33N3O5S/c1-4-34(30,31)16-15-27-13-11-19(12-14-27)28-25(29)21-8-6-5-7-20(21)24(26-28)18-9-10-22(32-2)23(17-18)33-3/h5-6,9-10,15-17,19-21H,4,7-8,11-14H2,1-3H3/t20-,21+/m0/s1
InChIKeyIHTXGLMYUYBERK-LEWJYISDSA-N
MW487.62 g/mol
LogP3.20
Rot. Bonds7

About (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one

(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one (PubChem CID 91547374) has the molecular formula C25H33N3O5S and a molecular weight of 487.62 g/mol. Its IUPAC name is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
PubChem CID91547374
Molecular FormulaC25H33N3O5S
Molecular Weight487.62 g/mol
Exact Mass487.21
IUPAC Name(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one
SMILESCCS(=O)(=O)C=CN1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)CC1
InChIInChI=1S/C25H33N3O5S/c1-4-34(30,31)16-15-27-13-11-19(12-14-27)28-25(29)21-8-6-5-7-20(21)24(26-28)18-9-10-22(32-2)23(17-18)33-3/h5-6,9-10,15-17,19-21H,4,7-8,11-14H2,1-3H3/t20-,21+/m0/s1
InChIKeyIHTXGLMYUYBERK-LEWJYISDSA-N
XLogP3.20
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.62
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-4-(3-ethoxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 18690917
(4aR,8aS)-2-(2,3-dihydro-1H-inden-2-yl)-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70002882
2-[1-[2-(2-aminoethoxy)ethyl]piperidin-4-yl]-4-(3,4-dimethoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 10095588
(4aS,8aR)-2-cycloheptyl-4-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 127041035
2-[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidin-1-yl]-N-(2-methoxyethyl)-2-oxoacetamide
CID 11271957
4-[[4-[(4aS,8aR)-4-(3,4-dimethoxyphenyl)-1-oxo-4a,5,8,8a-tetrahydrophthalazin-2-yl]piperidine-1-carbothioyl]amino]butylcarbamic acid
CID 87998576
(4aR,8aS)-4-(3-chloro-4-methoxyphenyl)-2-cyclopentyl-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 69489908
(4aR,8aS)-2-cyclopentyl-4-(3-hydroxy-4-methoxyphenyl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 70120964
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-[(2-oxochromen-7-yl)methyl]piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one;hydrochloride
CID 86601097
ethyl 2-[5-(3-cycloheptyl-4-oxo-4a,5,8,8a-tetrahydrophthalazin-1-yl)-2-methoxyphenoxy]acetate
CID 10983306
4-(3,4-dimethoxyphenyl)-2-(1-methylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
CID 18690887
(4aS,8aR)-4-(3,4-diethoxyphenyl)-2-(oxan-4-yl)-4a,5,8,8a-tetrahydrophthalazin-1-one
CID 20575762

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The IUPAC name of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one (CID 91547374) is (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one.
What is the SMILES notation for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The canonical SMILES for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one is CCS(=O)(=O)C=CN1CCC(N2N=C(c3ccc(OC)c(OC)c3)[C@H]3CC=CC[C@H]3C2=O)CC1.
What is the InChIKey of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
The InChIKey is IHTXGLMYUYBERK-LEWJYISDSA-N. The full InChI is InChI=1S/C25H33N3O5S/c1-4-34(30,31)16-15-27-13-11-19(12-14-27)28-25(29)21-8-6-5-7-20(21)24(26-28)18-9-10-22(32-2)23(17-18)33-3/h5-6,9-10,15-17,19-21H,4,7-8,11-14H2,1-3H3/t20-,21+/m0/s1.
What are the key properties of (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one?
(4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one has a molecular weight of 487.62 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(3,4-dimethoxyphenyl)-2-[1-(2-ethylsulfonylethenyl)piperidin-4-yl]-4a,5,8,8a-tetrahydrophthalazin-1-one is sourced from PubChem (CID 91547374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).