7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile

C27H22N8O5 — CID 90671112

About 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile

7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile (PubChem CID 90671112) has the molecular formula C27H22N8O5 and a molecular weight of 538.52 g/mol. Its IUPAC name is 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile.

Molecular Properties

• Compound Name: 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
• PubChem CID: 90671112
• Molecular Formula: C27H22N8O5
• Molecular Weight: 538.52 g/mol
• Exact Mass: 538.17
• IUPAC Name: 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
• SMILES: COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1
• InChI: InChI=1S/C27H22N8O5/c1-32-23(36)21-24(33(2)26(32)38)40-22(29)19(12-28)27(21)18-6-4-5-7-20(18)34(25(27)37)13-15-14-35(31-30-15)16-8-10-17(39-3)11-9-16/h4-11,14H,13,29H2,1-3H3
• InChIKey: KEAPQEPYIJZKGS-UHFFFAOYSA-N
• XLogP: 0.59
• TPSA: 163.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.52
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

The IUPAC name of 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile (CID 90671112) is 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile.

What is the SMILES notation for 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

The canonical SMILES for 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile is COc1ccc(-n2cc(CN3C(=O)C4(C(C#N)=C(N)Oc5c4c(=O)n(C)c(=O)n5C)c4ccccc43)nn2)cc1.

What is the InChIKey of 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

The InChIKey is KEAPQEPYIJZKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O5/c1-32-23(36)21-24(33(2)26(32)38)40-22(29)19(12-28)27(21)18-6-4-5-7-20(18)34(25(27)37)13-15-14-35(31-30-15)16-8-10-17(39-3)11-9-16/h4-11,14H,13,29H2,1-3H3.

What are the key properties of 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile has a molecular weight of 538.52 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-amino-1-[[1-(4-methoxyphenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile is sourced from PubChem (CID 90671112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).