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

C23H26N2O6 — CID 101201085

IUPACdimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=CC(=O)c3ccccc32)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C23H26N2O6/c1-13(2)24(14(3)4)25-20(27)18(21(28)30-5)19(22(29)31-6)23(25)12-11-17(26)15-9-7-8-10-16(15)23/h7-14H,1-6H3
InChIKeyUACBPJUHSXYNHH-UHFFFAOYSA-N
MW426.47 g/mol
LogP2.15
Rot. Bonds5

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

dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate (PubChem CID 101201085) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate
PubChem CID101201085
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Namedimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(C=CC(=O)c3ccccc32)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C23H26N2O6/c1-13(2)24(14(3)4)25-20(27)18(21(28)30-5)19(22(29)31-6)23(25)12-11-17(26)15-9-7-8-10-16(15)23/h7-14H,1-6H3
InChIKeyUACBPJUHSXYNHH-UHFFFAOYSA-N
XLogP2.15
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 52.15
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 1-[di(propan-2-yl)amino]-5-oxo-2-phenyl-2H-pyrrole-3,4-dicarboxylate
CID 12060406
dimethyl 1-[di(propan-2-yl)amino]-2-(4-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497313
dimethyl 1-[di(propan-2-yl)amino]-2-(2-methylphenyl)-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 15497314
dimethyl 2-anthracen-9-yl-1-[di(propan-2-yl)amino]-5-oxo-2H-pyrrole-3,4-dicarboxylate
CID 101201086
Dimethyl 1'-(diisopropylamino)-2,5'-dioxo-1',5'-dihydro-2h-spiro[acenaphthylene-1,2'-pyrrole]-3',4'-dicarboxylate
CID 101201088
Methyl 2-(1-acetamido-2-methoxycarbonyl-3-oxobutyl)benzoate
CID 15385598
methyl 2-[(1R,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate
CID 10495993
methyl 2-[(1S,2S)-1-acetamido-2-methoxycarbonyl-3-oxobutyl]benzoate
CID 11067197
methyl 2-(2,3-diethyl-4-oxo-1H-phthalazin-1-yl)acetate
CID 25135958
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
Methyl 3-methyl-5,10-dioxo-1-phenyl-5,10-dihydro-1h-pyrazolo[1,2-b]phthalazine-2-carboxylate
CID 135564011

Frequently Asked Questions

What is the IUPAC name of dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate (CID 101201085) is dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(C=CC(=O)c3ccccc32)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate?
The InChIKey is UACBPJUHSXYNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-13(2)24(14(3)4)25-20(27)18(21(28)30-5)19(22(29)31-6)23(25)12-11-17(26)15-9-7-8-10-16(15)23/h7-14H,1-6H3.
What are the key properties of dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate?
dimethyl 1'-[di(propan-2-yl)amino]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate has a molecular weight of 426.47 g/mol, XLogP of 2.15, 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]-4,5'-dioxospiro[naphthalene-1,2'-pyrrole]-3',4'-dicarboxylate is sourced from PubChem (CID 101201085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).