dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate

C27H28N2O6 — CID 101201090

IUPACdimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3C(=O)c3ccccc32)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C27H28N2O6/c1-15(2)28(16(3)4)29-24(31)21(25(32)34-5)22(26(33)35-6)27(29)19-13-9-7-11-17(19)23(30)18-12-8-10-14-20(18)27/h7-16H,1-6H3
InChIKeyYXZFHZWZKQXJFA-UHFFFAOYSA-N
MW476.53 g/mol
LogP2.99
Rot. Bonds5

About dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate

dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate (PubChem CID 101201090) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate
PubChem CID101201090
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namedimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C2(c3ccccc3C(=O)c3ccccc32)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C27H28N2O6/c1-15(2)28(16(3)4)29-24(31)21(25(32)34-5)22(26(33)35-6)27(29)19-13-9-7-11-17(19)23(30)18-12-8-10-14-20(18)27/h7-16H,1-6H3
InChIKeyYXZFHZWZKQXJFA-UHFFFAOYSA-N
XLogP2.99
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 52.99
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-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
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

Frequently Asked Questions

What is the IUPAC name of dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate?
The IUPAC name of dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate (CID 101201090) is dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate.
What is the SMILES notation for dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate?
The canonical SMILES for dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate is COC(=O)C1=C(C(=O)OC)C2(c3ccccc3C(=O)c3ccccc32)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate?
The InChIKey is YXZFHZWZKQXJFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c1-15(2)28(16(3)4)29-24(31)21(25(32)34-5)22(26(33)35-6)27(29)19-13-9-7-11-17(19)23(30)18-12-8-10-14-20(18)27/h7-16H,1-6H3.
What are the key properties of dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate?
dimethyl 1'-[di(propan-2-yl)amino]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate has a molecular weight of 476.53 g/mol, XLogP of 2.99, 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]-5',10-dioxospiro[anthracene-9,2'-pyrrole]-3',4'-dicarboxylate is sourced from PubChem (CID 101201090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).