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

C24H22N2O5 — CID 5198506

IUPAC3'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC(=O)C1C(c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)C2c3ccccc3C=NN12
InChIInChI=1S/C24H22N2O5/c1-14(27)19-18(15-9-5-4-6-10-15)24(21(28)30-23(2,3)31-22(24)29)20-17-12-8-7-11-16(17)13-25-26(19)20/h4-13,18-20H,1-3H3
InChIKeyYKXAFAZSOADFAX-UHFFFAOYSA-N
MW418.45 g/mol
LogP2.95
Rot. Bonds2

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

3'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (PubChem CID 5198506) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3'-acetyl-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'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
PubChem CID5198506
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name3'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione
SMILESCC(=O)C1C(c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)C2c3ccccc3C=NN12
InChIInChI=1S/C24H22N2O5/c1-14(27)19-18(15-9-5-4-6-10-15)24(21(28)30-23(2,3)31-22(24)29)20-17-12-8-7-11-16(17)13-25-26(19)20/h4-13,18-20H,1-3H3
InChIKeyYKXAFAZSOADFAX-UHFFFAOYSA-N
XLogP2.95
TPSA85.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.95
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'-acetyl-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'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione (CID 5198506) is 3'-acetyl-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'-acetyl-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'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione is CC(=O)C1C(c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)C2c3ccccc3C=NN12.
What is the InChIKey of 3'-acetyl-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 YKXAFAZSOADFAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-14(27)19-18(15-9-5-4-6-10-15)24(21(28)30-23(2,3)31-22(24)29)20-17-12-8-7-11-16(17)13-25-26(19)20/h4-13,18-20H,1-3H3.
What are the key properties of 3'-acetyl-2,2-dimethyl-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-4,6-dione?
3'-acetyl-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 418.45 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-acetyl-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 5198506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).