2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

C37H51N9O11 — CID 161396365

About 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione

2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (PubChem CID 161396365) has the molecular formula C37H51N9O11 and a molecular weight of 797.87 g/mol. Its IUPAC name is 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

Molecular Properties

• Compound Name: 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
• PubChem CID: 161396365
• Molecular Formula: C37H51N9O11
• Molecular Weight: 797.87 g/mol
• Exact Mass: 797.37
• IUPAC Name: 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione
• SMILES: CCN1C(=O)c2c(O)c(=O)c(C)cn2CN1C.COCCN1Cn2cc(C)c(=O)c(O)c2C(=O)N1CCOC.Cc1cn2c(c(O)c1=O)C(=O)N1C(C)CCN1C2
• InChI: InChI=1S/C14H21N3O5.C12H15N3O3.C11H15N3O3/c1-10-8-15-9-16(4-6-21-2)17(5-7-22-3)14(20)11(15)13(19)12(10)18;1-7-5-13-6-14-4-3-8(2)15(14)12(18)9(13)11(17)10(7)16;1-4-14-11(17)8-10(16)9(15)7(2)5-13(8)6-12(14)3/h8,19H,4-7,9H2,1-3H3;5,8,17H,3-4,6H2,1-2H3;5,16H,4,6H2,1-3H3
• InChIKey: VTQOTFDEXJQWDS-UHFFFAOYSA-N
• XLogP: 0.21
• TPSA: 215.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	797.87
LogP ≤ 5	0.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?

The IUPAC name of 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione (CID 161396365) is 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione.

What is the SMILES notation for 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?

The canonical SMILES for 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is CCN1C(=O)c2c(O)c(=O)c(C)cn2CN1C.COCCN1Cn2cc(C)c(=O)c(O)c2C(=O)N1CCOC.Cc1cn2c(c(O)c1=O)C(=O)N1C(C)CCN1C2.

What is the InChIKey of 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?

The InChIKey is VTQOTFDEXJQWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O5.C12H15N3O3.C11H15N3O3/c1-10-8-15-9-16(4-6-21-2)17(5-7-22-3)14(20)11(15)13(19)12(10)18;1-7-5-13-6-14-4-3-8(2)15(14)12(18)9(13)11(17)10(7)16;1-4-14-11(17)8-10(16)9(15)7(2)5-13(8)6-12(14)3/h8,19H,4-7,9H2,1-3H3;5,8,17H,3-4,6H2,1-2H3;5,16H,4,6H2,1-3H3.

What are the key properties of 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione?

2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione has a molecular weight of 797.87 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-9-hydroxy-3,7-dimethyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;9-hydroxy-2,3-bis(2-methoxyethyl)-7-methyl-4H-pyrido[1,2-d][1,2,4]triazine-1,8-dione;10-hydroxy-6,12-dimethyl-1,3,7-triazatricyclo[7.4.0.03,7]trideca-9,12-diene-8,11-dione is sourced from PubChem (CID 161396365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).