(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

C20H23N3O3 — CID 52520790

IUPAC(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESO=C1NN(c2cccc(C(=O)N3CCCCC3)c2)C(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C20H23N3O3/c24-18-16-9-2-3-10-17(16)20(26)23(21-18)15-8-6-7-14(13-15)19(25)22-11-4-1-5-12-22/h2-3,6-8,13,16-17H,1,4-5,9-12H2,(H,21,24)/t16-,17+/m0/s1
InChIKeyAZBDKFPQAZPSSQ-DLBZAZTESA-N
MW353.42 g/mol
LogP2.27
Rot. Bonds2

About (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione

(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (PubChem CID 52520790) has the molecular formula C20H23N3O3 and a molecular weight of 353.42 g/mol. Its IUPAC name is (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.

Molecular Properties

Compound Name(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
PubChem CID52520790
Molecular FormulaC20H23N3O3
Molecular Weight353.42 g/mol
Exact Mass353.17
IUPAC Name(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
SMILESO=C1NN(c2cccc(C(=O)N3CCCCC3)c2)C(=O)[C@@H]2CC=CC[C@H]12
InChIInChI=1S/C20H23N3O3/c24-18-16-9-2-3-10-17(16)20(26)23(21-18)15-8-6-7-14(13-15)19(25)22-11-4-1-5-12-22/h2-3,6-8,13,16-17H,1,4-5,9-12H2,(H,21,24)/t16-,17+/m0/s1
InChIKeyAZBDKFPQAZPSSQ-DLBZAZTESA-N
XLogP2.27
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cycloheptyl 3-[(4aR,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]benzoate
CID 95161436
3-[(4aR,8aS)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[3-(2-oxoazepan-1-yl)propyl]benzamide
CID 95352183
(4aS,8aS)-3-[3-[(2S)-2-(4-methoxyphenyl)pyrrolidine-1-carbonyl]phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione
CID 95350767
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-prop-2-enylbenzamide
CID 51095298
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-naphthalen-1-ylbenzamide
CID 60596178
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-[(3-chlorophenyl)methyl]benzamide
CID 97011150
3-(1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl)-N-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]benzamide
CID 75448123
(3-piperazin-1-ylphenyl)-piperidin-1-ylmethanone
CID 28748938
3-[(4aS,8aR)-1,4-dioxo-4a,5,8,8a-tetrahydro-3H-phthalazin-2-yl]-N-(4-ethyl-5-methyl-1,3-thiazol-2-yl)benzamide
CID 95343299
3-(azacyclotridecane-1-carbonyl)benzamide;benzene-1,3-dicarboxamide
CID 66718983
3-(azecane-1-carbonyl)benzamide
CID 66696565
(1S,2R,6S,7S,8R,10R)-4-[3-(piperidine-1-carbonyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-ene-3,5-dione
CID 124720185

Frequently Asked Questions

What is the IUPAC name of (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The IUPAC name of (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione (CID 52520790) is (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione.
What is the SMILES notation for (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The canonical SMILES for (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is O=C1NN(c2cccc(C(=O)N3CCCCC3)c2)C(=O)[C@@H]2CC=CC[C@H]12.
What is the InChIKey of (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
The InChIKey is AZBDKFPQAZPSSQ-DLBZAZTESA-N. The full InChI is InChI=1S/C20H23N3O3/c24-18-16-9-2-3-10-17(16)20(26)23(21-18)15-8-6-7-14(13-15)19(25)22-11-4-1-5-12-22/h2-3,6-8,13,16-17H,1,4-5,9-12H2,(H,21,24)/t16-,17+/m0/s1.
What are the key properties of (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione?
(4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione has a molecular weight of 353.42 g/mol, XLogP of 2.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aS)-3-[3-(piperidine-1-carbonyl)phenyl]-4a,5,8,8a-tetrahydro-2H-phthalazine-1,4-dione is sourced from PubChem (CID 52520790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).