tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate

C27H28N2O6 — CID 3792356

IUPACtert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
SMILESCC(C)(C)OC(=O)C1C(c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)C2c3ccccc3C=NN12
InChIInChI=1S/C27H28N2O6/c1-25(2,3)33-22(30)20-19(16-11-7-6-8-12-16)27(23(31)34-26(4,5)35-24(27)32)21-18-14-10-9-13-17(18)15-28-29(20)21/h6-15,19-21H,1-5H3
InChIKeyJTRRBENGAAKGQK-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.71
Rot. Bonds2

About tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate

tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate (PubChem CID 3792356) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
PubChem CID3792356
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Nametert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate
SMILESCC(C)(C)OC(=O)C1C(c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)C2c3ccccc3C=NN12
InChIInChI=1S/C27H28N2O6/c1-25(2,3)33-22(30)20-19(16-11-7-6-8-12-16)27(23(31)34-26(4,5)35-24(27)32)21-18-14-10-9-13-17(18)15-28-29(20)21/h6-15,19-21H,1-5H3
InChIKeyJTRRBENGAAKGQK-UHFFFAOYSA-N
XLogP3.71
TPSA94.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate (CID 3792356) is tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate is CC(C)(C)OC(=O)C1C(c2ccccc2)C2(C(=O)OC(C)(C)OC2=O)C2c3ccccc3C=NN12.
What is the InChIKey of tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?
The InChIKey is JTRRBENGAAKGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-25(2,3)33-22(30)20-19(16-11-7-6-8-12-16)27(23(31)34-26(4,5)35-24(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 tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate?
tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate has a molecular weight of 476.53 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4,6-dioxo-2'-phenylspiro[1,3-dioxane-5,1'-3,10b-dihydro-2H-pyrrolo[2,1-a]phthalazine]-3'-carboxylate is sourced from PubChem (CID 3792356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).