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

C23H19N3O4 — CID 2969307

IUPAC2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cccc1c32
InChIInChI=1S/C23H19N3O4/c1-11-9-22(3,4)26-18-13(11)6-5-7-14(18)23(21(26)28)15(10-24)19(25)30-16-8-12(2)29-20(27)17(16)23/h5-9H,25H2,1-4H3
InChIKeyUAWZYMXZVJPNHR-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.86
Rot. Bonds

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

2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 2969307) has the molecular formula C23H19N3O4 and a molecular weight of 401.42 g/mol. Its IUPAC name is 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
PubChem CID2969307
Molecular FormulaC23H19N3O4
Molecular Weight401.42 g/mol
Exact Mass401.14
IUPAC Name2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
SMILESCC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cccc1c32
InChIInChI=1S/C23H19N3O4/c1-11-9-22(3,4)26-18-13(11)6-5-7-14(18)23(21(26)28)15(10-24)19(25)30-16-8-12(2)29-20(27)17(16)23/h5-9H,25H2,1-4H3
InChIKeyUAWZYMXZVJPNHR-UHFFFAOYSA-N
XLogP2.86
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The IUPAC name of 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 2969307) is 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The canonical SMILES for 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is CC1=CC(C)(C)N2C(=O)C3(C(C#N)=C(N)Oc4cc(C)oc(=O)c43)c3cccc1c32.
What is the InChIKey of 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
The InChIKey is UAWZYMXZVJPNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O4/c1-11-9-22(3,4)26-18-13(11)6-5-7-14(18)23(21(26)28)15(10-24)19(25)30-16-8-12(2)29-20(27)17(16)23/h5-9H,25H2,1-4H3.
What are the key properties of 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?
2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 401.42 g/mol, XLogP of 2.86, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-7',9,11,11-tetramethyl-2,5'-dioxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 2969307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).