2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

C28H22N6O4 — CID 171344540

About 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile

2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (PubChem CID 171344540) has the molecular formula C28H22N6O4 and a molecular weight of 506.52 g/mol. Its IUPAC name is 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
• PubChem CID: 171344540
• Molecular Formula: C28H22N6O4
• Molecular Weight: 506.52 g/mol
• Exact Mass: 506.17
• IUPAC Name: 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile
• SMILES: Cc1ccc(Cn2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5cc(C)oc(=O)c54)c4ccccc43)nn2)cc1
• InChI: InChI=1S/C28H22N6O4/c1-16-7-9-18(10-8-16)13-33-14-19(31-32-33)15-34-22-6-4-3-5-20(22)28(27(34)36)21(12-29)25(30)38-23-11-17(2)37-26(35)24(23)28/h3-11,14H,13,15,30H2,1-2H3
• InChIKey: HBZONIWMHWIMOC-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 140.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.52
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

The IUPAC name of 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile (CID 171344540) is 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile.

What is the SMILES notation for 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

The canonical SMILES for 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is Cc1ccc(Cn2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5cc(C)oc(=O)c54)c4ccccc43)nn2)cc1.

What is the InChIKey of 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

The InChIKey is HBZONIWMHWIMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O4/c1-16-7-9-18(10-8-16)13-33-14-19(31-32-33)15-34-22-6-4-3-5-20(22)28(27(34)36)21(12-29)25(30)38-23-11-17(2)37-26(35)24(23)28/h3-11,14H,13,15,30H2,1-2H3.

What are the key properties of 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile?

2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile has a molecular weight of 506.52 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-7'-methyl-1-[[1-[(4-methylphenyl)methyl]triazol-4-yl]methyl]-2,5'-dioxospiro[indole-3,4'-pyrano[4,3-b]pyran]-3'-carbonitrile is sourced from PubChem (CID 171344540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).