3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione

C25H25N3O6 — CID 41311004

IUPAC3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C25H25N3O6/c29-22(9-12-28-25(32)19-4-2-1-3-18(19)24(31)26-28)27-10-7-16(8-11-27)23(30)17-5-6-20-21(15-17)34-14-13-33-20/h1-6,15-16H,7-14H2,(H,26,31)
InChIKeyOCFGXKLCFZAMMN-UHFFFAOYSA-N
MW463.49 g/mol
LogP1.97
Rot. Bonds5

About 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione

3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione (PubChem CID 41311004) has the molecular formula C25H25N3O6 and a molecular weight of 463.49 g/mol. Its IUPAC name is 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
PubChem CID41311004
Molecular FormulaC25H25N3O6
Molecular Weight463.49 g/mol
Exact Mass463.17
IUPAC Name3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
SMILESO=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1
InChIInChI=1S/C25H25N3O6/c29-22(9-12-28-25(32)19-4-2-1-3-18(19)24(31)26-28)27-10-7-16(8-11-27)23(30)17-5-6-20-21(15-17)34-14-13-33-20/h1-6,15-16H,7-14H2,(H,26,31)
InChIKeyOCFGXKLCFZAMMN-UHFFFAOYSA-N
XLogP1.97
TPSA110.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-1,2,3-benzotriazin-4-one
CID 33187138
3-(1H-benzimidazol-2-yl)-1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]propan-1-one
CID 17493370
3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]-1H-quinolin-2-one
CID 16613531
2-butyl-4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidine-1-carbonyl]phthalazin-1-one
CID 38180564
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-phenylbutan-1-one
CID 46449744
3-[3-[3-(aminomethyl)pyrrolidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione;hydrochloride
CID 119485102
3-[2-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]-2-oxoethyl]-2H-phthalazine-1,4-dione
CID 40723309
1-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-(2,4-dimethylphenyl)propan-1-one
CID 38206225
2-[[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]methyl]-4-methylphthalazin-1-one
CID 17467824
3-[3-[(2R)-2-methylpiperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione
CID 32747148
cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methanone
CID 772237
4-chloro-N-[4-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-4-oxobutyl]benzamide
CID 25482268

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
The IUPAC name of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione (CID 41311004) is 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione.
What is the SMILES notation for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
The canonical SMILES for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione is O=C(c1ccc2c(c1)OCCO2)C1CCN(C(=O)CCn2[nH]c(=O)c3ccccc3c2=O)CC1.
What is the InChIKey of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
The InChIKey is OCFGXKLCFZAMMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6/c29-22(9-12-28-25(32)19-4-2-1-3-18(19)24(31)26-28)27-10-7-16(8-11-27)23(30)17-5-6-20-21(15-17)34-14-13-33-20/h1-6,15-16H,7-14H2,(H,26,31).
What are the key properties of 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione?
3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione has a molecular weight of 463.49 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)piperidin-1-yl]-3-oxopropyl]-2H-phthalazine-1,4-dione is sourced from PubChem (CID 41311004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).