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

C24H35N3O5S — CID 11477107

IUPAC4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(C3CCN(S(C)(=O)=O)CC3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C24H35N3O5S/c1-4-31-21-11-10-17(16-22(21)32-5-2)23-19-8-6-7-9-20(19)24(28)27(25-23)18-12-14-26(15-13-18)33(3,29)30/h10-11,16,18-20H,4-9,12-15H2,1-3H3
InChIKeyKLMYPRNKBQYNKZ-UHFFFAOYSA-N
MW477.63 g/mol
LogP3.26
Rot. Bonds7

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

4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (PubChem CID 11477107) has the molecular formula C24H35N3O5S and a molecular weight of 477.63 g/mol. Its IUPAC name is 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
PubChem CID11477107
Molecular FormulaC24H35N3O5S
Molecular Weight477.63 g/mol
Exact Mass477.23
IUPAC Name4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one
SMILESCCOc1ccc(C2=NN(C3CCN(S(C)(=O)=O)CC3)C(=O)C3CCCCC23)cc1OCC
InChIInChI=1S/C24H35N3O5S/c1-4-31-21-11-10-17(16-22(21)32-5-2)23-19-8-6-7-9-20(19)24(28)27(25-23)18-12-14-26(15-13-18)33(3,29)30/h10-11,16,18-20H,4-9,12-15H2,1-3H3
InChIKeyKLMYPRNKBQYNKZ-UHFFFAOYSA-N
XLogP3.26
TPSA88.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.63
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The IUPAC name of 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one (CID 11477107) is 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one.
What is the SMILES notation for 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The canonical SMILES for 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is CCOc1ccc(C2=NN(C3CCN(S(C)(=O)=O)CC3)C(=O)C3CCCCC23)cc1OCC.
What is the InChIKey of 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
The InChIKey is KLMYPRNKBQYNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N3O5S/c1-4-31-21-11-10-17(16-22(21)32-5-2)23-19-8-6-7-9-20(19)24(28)27(25-23)18-12-14-26(15-13-18)33(3,29)30/h10-11,16,18-20H,4-9,12-15H2,1-3H3.
What are the key properties of 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one?
4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one has a molecular weight of 477.63 g/mol, XLogP of 3.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diethoxyphenyl)-2-(1-methylsulfonylpiperidin-4-yl)-4a,5,6,7,8,8a-hexahydrophthalazin-1-one is sourced from PubChem (CID 11477107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).