1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile

C28H24N6O — CID 3493715

IUPAC1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile
SMILESCCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIInChI=1S/C28H24N6O/c1-5-16-10-17-15(2)12-27(3,4)34-23(17)18(11-16)28(26(34)35)19(13-29)24(31)33-22-9-7-6-8-21(22)32-25(33)20(28)14-30/h6-12,32H,5,31H2,1-4H3
InChIKeyHOAGTQZAWZLFQI-UHFFFAOYSA-N
MW460.54 g/mol
LogP4.40
Rot. Bonds1

About 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile

1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile (PubChem CID 3493715) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile.

Molecular Properties

Compound Name1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile
PubChem CID3493715
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile
SMILESCCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12
InChIInChI=1S/C28H24N6O/c1-5-16-10-17-15(2)12-27(3,4)34-23(17)18(11-16)28(26(34)35)19(13-29)24(31)33-22-9-7-6-8-21(22)32-25(33)20(28)14-30/h6-12,32H,5,31H2,1-4H3
InChIKeyHOAGTQZAWZLFQI-UHFFFAOYSA-N
XLogP4.40
TPSA109.18 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile?
The IUPAC name of 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile (CID 3493715) is 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile.
What is the SMILES notation for 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile?
The canonical SMILES for 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile is CCc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)N2C(=C1C#N)Nc1ccccc12.
What is the InChIKey of 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile?
The InChIKey is HOAGTQZAWZLFQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O/c1-5-16-10-17-15(2)12-27(3,4)34-23(17)18(11-16)28(26(34)35)19(13-29)24(31)33-22-9-7-6-8-21(22)32-25(33)20(28)14-30/h6-12,32H,5,31H2,1-4H3.
What are the key properties of 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile?
1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile has a molecular weight of 460.54 g/mol, XLogP of 4.40, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-amino-6-ethyl-9,11,11-trimethyl-2-oxospiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,3'-5H-pyrido[1,2-a]benzimidazole]-2',4'-dicarbonitrile is sourced from PubChem (CID 3493715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).