ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

C25H26N2O6 — CID 2958116

IUPACethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)CC1(C)C
InChIInChI=1S/C25H26N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-10,12H,6,11,26H2,1-5H3
InChIKeyBLRHOSLFJBCGSC-UHFFFAOYSA-N
MW450.49 g/mol
LogP2.99
Rot. Bonds2

About ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate

ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (PubChem CID 2958116) has the molecular formula C25H26N2O6 and a molecular weight of 450.49 g/mol. Its IUPAC name is ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.

Molecular Properties

Compound Nameethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
PubChem CID2958116
Molecular FormulaC25H26N2O6
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Nameethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate
SMILESCCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)CC1(C)C
InChIInChI=1S/C25H26N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-10,12H,6,11,26H2,1-5H3
InChIKeyBLRHOSLFJBCGSC-UHFFFAOYSA-N
XLogP2.99
TPSA112.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.49
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The IUPAC name of ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate (CID 2958116) is ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate.
What is the SMILES notation for ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The canonical SMILES for ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is CCOC(=O)C1=C(N)Oc2cc(C)oc(=O)c2C12C(=O)N1c3c(cccc32)C(C)CC1(C)C.
What is the InChIKey of ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
The InChIKey is BLRHOSLFJBCGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6/c1-6-31-21(28)18-20(26)33-16-10-13(3)32-22(29)17(16)25(18)15-9-7-8-14-12(2)11-24(4,5)27(19(14)15)23(25)30/h7-10,12H,6,11,26H2,1-5H3.
What are the key properties of ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate?
ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate has a molecular weight of 450.49 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-3,4'-pyrano[4,3-b]pyran]-3'-carboxylate is sourced from PubChem (CID 2958116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).