3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

C27H28N2O5 — CID 3373133

IUPAC3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)C(c1ccccc1)C(C(=O)C(C)(C)C)N1N=Cc3ccccc3C12
InChIInChI=1S/C27H28N2O5/c1-25(2,3)22(30)20-19(16-11-7-6-8-12-16)27(23(31)33-26(4,5)34-24(27)32)21-18-14-10-9-13-17(18)15-28-29(20)21/h6-15,19-21H,1-5H3
InChIKeyNPDTVDAOPGSISW-UHFFFAOYSA-N
MW460.53 g/mol
LogP3.98
Rot. Bonds2

About 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione

3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (PubChem CID 3373133) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.

Molecular Properties

Compound Name3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
PubChem CID3373133
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC1(C)OC(=O)C2(C(=O)O1)C(c1ccccc1)C(C(=O)C(C)(C)C)N1N=Cc3ccccc3C12
InChIInChI=1S/C27H28N2O5/c1-25(2,3)22(30)20-19(16-11-7-6-8-12-16)27(23(31)33-26(4,5)34-24(27)32)21-18-14-10-9-13-17(18)15-28-29(20)21/h6-15,19-21H,1-5H3
InChIKeyNPDTVDAOPGSISW-UHFFFAOYSA-N
XLogP3.98
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The IUPAC name of 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (CID 3373133) is 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione.
What is the SMILES notation for 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The canonical SMILES for 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is CC1(C)OC(=O)C2(C(=O)O1)C(c1ccccc1)C(C(=O)C(C)(C)C)N1N=Cc3ccccc3C12.
What is the InChIKey of 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
The InChIKey is NPDTVDAOPGSISW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-25(2,3)22(30)20-19(16-11-7-6-8-12-16)27(23(31)33-26(4,5)34-24(27)32)21-18-14-10-9-13-17(18)15-28-29(20)21/h6-15,19-21H,1-5H3.
What are the key properties of 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione has a molecular weight of 460.53 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-(2,2-dimethylpropanoyl)-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is sourced from PubChem (CID 3373133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).