2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one

C24H25N3O4 — CID 17467824

IUPAC2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(=O)c2ccccc12
InChIInChI=1S/C24H25N3O4/c1-16-19-4-2-3-5-20(19)24(29)27(25-16)15-26-10-8-17(9-11-26)23(28)18-6-7-21-22(14-18)31-13-12-30-21/h2-7,14,17H,8-13,15H2,1H3
InChIKeyXVJMKFMHGOUHNY-UHFFFAOYSA-N
MW419.48 g/mol
LogP3.03
Rot. Bonds4

About 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one

2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one (PubChem CID 17467824) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one.

Molecular Properties

Compound Name2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
PubChem CID17467824
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Name2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
SMILESCc1nn(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(=O)c2ccccc12
InChIInChI=1S/C24H25N3O4/c1-16-19-4-2-3-5-20(19)24(29)27(25-16)15-26-10-8-17(9-11-26)23(28)18-6-7-21-22(14-18)31-13-12-30-21/h2-7,14,17H,8-13,15H2,1H3
InChIKeyXVJMKFMHGOUHNY-UHFFFAOYSA-N
XLogP3.03
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
CID 38180564
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl]piperidin-4-yl]methanone
CID 26035899
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[[4-ethyl-3-(furan-2-yl)-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]methanone
CID 26036038
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 33187138
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29416489
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]piperidin-4-yl]methanone
CID 71845950
2,3-dihydro-1,4-benzodioxin-6-yl-[1-[(2,5-dimethylphenyl)methyl]piperidin-4-yl]methanone
CID 25469740
2-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 18142936
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(oxan-2-ylmethyl)piperidin-4-yl]methanone
CID 134051169
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(2-phenoxyethyl)piperidin-4-yl]methanone
CID 17450839
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 35701227

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one?
The IUPAC name of 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one (CID 17467824) is 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one.
What is the SMILES notation for 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one?
The canonical SMILES for 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one is Cc1nn(CN2CCC(C(=O)c3ccc4c(c3)OCCO4)CC2)c(=O)c2ccccc12.
What is the InChIKey of 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one?
The InChIKey is XVJMKFMHGOUHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-19-4-2-3-5-20(19)24(29)27(25-16)15-26-10-8-17(9-11-26)23(28)18-6-7-21-22(14-18)31-13-12-30-21/h2-7,14,17H,8-13,15H2,1H3.
What are the key properties of 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one?
2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one has a molecular weight of 419.48 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one is sourced from PubChem (CID 17467824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).