6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile

C28H25N5O3 — CID 2953063

About 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile

6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (PubChem CID 2953063) has the molecular formula C28H25N5O3 and a molecular weight of 479.54 g/mol. Its IUPAC name is 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.

Molecular Properties

• Compound Name: 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
• PubChem CID: 2953063
• Molecular Formula: C28H25N5O3
• Molecular Weight: 479.54 g/mol
• Exact Mass: 479.20
• IUPAC Name: 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile
• SMILES: COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1
• InChI: InChI=1S/C28H25N5O3/c1-15-13-27(3,4)32-23-19(15)11-18(35-5)12-20(23)28(26(32)34)21(14-29)24(30)36-25-22(28)16(2)31-33(25)17-9-7-6-8-10-17/h6-13H,30H2,1-5H3
• InChIKey: JIZQBLCUOMNBRN-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 106.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.54
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?

The IUPAC name of 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile (CID 2953063) is 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile.

What is the SMILES notation for 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?

The canonical SMILES for 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is COc1cc2c3c(c1)C1(C(=O)N3C(C)(C)C=C2C)C(C#N)=C(N)Oc2c1c(C)nn2-c1ccccc1.

What is the InChIKey of 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?

The InChIKey is JIZQBLCUOMNBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O3/c1-15-13-27(3,4)32-23-19(15)11-18(35-5)12-20(23)28(26(32)34)21(14-29)24(30)36-25-22(28)16(2)31-33(25)17-9-7-6-8-10-17/h6-13H,30H2,1-5H3.

What are the key properties of 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile?

6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile has a molecular weight of 479.54 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6'-amino-6-methoxy-3',9,11,11-tetramethyl-2-oxo-1'-phenylspiro[1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12),9-tetraene-3,4'-pyrano[3,2-d]pyrazole]-5'-carbonitrile is sourced from PubChem (CID 2953063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).