dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate

C25H26N2O6 — CID 101201088

IUPACdimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)c3cccc4cccc2c34)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C25H26N2O6/c1-13(2)26(14(3)4)27-22(29)19(23(30)32-5)20(24(31)33-6)25(27)17-12-8-10-15-9-7-11-16(18(15)17)21(25)28/h7-14H,1-6H3
InChIKeyVNTJRQZHLWQOMW-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.75
Rot. Bonds5

About dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate

dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate (PubChem CID 101201088) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate
PubChem CID101201088
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Namedimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C(=O)c3cccc4cccc2c34)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C25H26N2O6/c1-13(2)26(14(3)4)27-22(29)19(23(30)32-5)20(24(31)33-6)25(27)17-12-8-10-15-9-7-11-16(18(15)17)21(25)28/h7-14H,1-6H3
InChIKeyVNTJRQZHLWQOMW-UHFFFAOYSA-N
XLogP2.75
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2'-oxospiro[3,7a-dihydro-1H-pyrrolo[1,2-c][1,3]thiazole-5,1'-acenaphthylene]-6,7-dicarboxylate
CID 135032819
Dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate
CID 101201085
Dimethyl 2-benzoyl-1-[di(propan-2-yl)amino]-5-oxo-2-phenylpyrrole-3,4-dicarboxylate
CID 101201089
Dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate
CID 101201090

Frequently Asked Questions

What is the IUPAC name of dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate (CID 101201088) is dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C(=O)c3cccc4cccc2c34)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate?
The InChIKey is VNTJRQZHLWQOMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-13(2)26(14(3)4)27-22(29)19(23(30)32-5)20(24(31)33-6)25(27)17-12-8-10-15-9-7-11-16(18(15)17)21(25)28/h7-14H,1-6H3.
What are the key properties of dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate?
dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1'-[di(propan-2-yl)amino]-2,5'-dioxospiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate is sourced from PubChem (CID 101201088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).