2'-amino-6,7',9,11,11-pentamethyl-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

C24H21N3O4 — CID 2956445

IUPAC2'-amino-6,7',9,11,11-pentamethyl-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)c3cc(C)cc1c32
InChIInChI=1S/C24H21N3O4/c1-11-6-14-12(2)9-23(4,5)27-19(14)15(7-11)24(22(27)29)16(10-25)20(26)31-17-8-13(3)30-21(28)18(17)24/h6-9H,26H2,1-5H3
InChIKeySNGDQABPWFOMGT-UHFFFAOYSA-N
MW415.45 g/mol
LogP3.17
Rot. Bonds

About 2'-amino-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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 2956445) has the molecular formula C24H21N3O4 and a molecular weight of 415.45 g/mol. Its IUPAC name is 2'-amino-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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 CID2956445
Molecular FormulaC24H21N3O4
Molecular Weight415.45 g/mol
Exact Mass415.15
IUPAC Name2'-amino-6,7',9,11,11-pentamethyl-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)c3cc(C)cc1c32
InChIInChI=1S/C24H21N3O4/c1-11-6-14-12(2)9-23(4,5)27-19(14)15(7-11)24(22(27)29)16(10-25)20(26)31-17-8-13(3)30-21(28)18(17)24/h6-9H,26H2,1-5H3
InChIKeySNGDQABPWFOMGT-UHFFFAOYSA-N
XLogP3.17
TPSA109.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2'-amino-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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 2956445) is 2'-amino-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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)c3cc(C)cc1c32.
What is the InChIKey of 2'-amino-6,7',9,11,11-pentamethyl-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 SNGDQABPWFOMGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O4/c1-11-6-14-12(2)9-23(4,5)27-19(14)15(7-11)24(22(27)29)16(10-25)20(26)31-17-8-13(3)30-21(28)18(17)24/h6-9H,26H2,1-5H3.
What are the key properties of 2'-amino-6,7',9,11,11-pentamethyl-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-6,7',9,11,11-pentamethyl-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 415.45 g/mol, XLogP of 3.17, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-6,7',9,11,11-pentamethyl-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 2956445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).