7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one

C24H25F3N4O5 — CID 70315634

About 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one

7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one (PubChem CID 70315634) has the molecular formula C24H25F3N4O5 and a molecular weight of 506.48 g/mol. Its IUPAC name is 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one.

Molecular Properties

• Compound Name: 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one
• PubChem CID: 70315634
• Molecular Formula: C24H25F3N4O5
• Molecular Weight: 506.48 g/mol
• Exact Mass: 506.18
• IUPAC Name: 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one
• SMILES: O=c1c(NC2CCC(O)CC2)nc2cnc(-c3ccc4c(c3)OCO4)cc2n1CCOCC(F)(F)F
• InChI: InChI=1S/C24H25F3N4O5/c25-24(26,27)12-34-8-7-31-19-10-17(14-1-6-20-21(9-14)36-13-35-20)28-11-18(19)30-22(23(31)33)29-15-2-4-16(32)5-3-15/h1,6,9-11,15-16,32H,2-5,7-8,12-13H2,(H,29,30)
• InChIKey: LFWCILWGMWHYIA-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 107.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.48
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one?

The IUPAC name of 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one (CID 70315634) is 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one.

What is the SMILES notation for 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one?

The canonical SMILES for 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one is O=c1c(NC2CCC(O)CC2)nc2cnc(-c3ccc4c(c3)OCO4)cc2n1CCOCC(F)(F)F.

What is the InChIKey of 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one?

The InChIKey is LFWCILWGMWHYIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5/c25-24(26,27)12-34-8-7-31-19-10-17(14-1-6-20-21(9-14)36-13-35-20)28-11-18(19)30-22(23(31)33)29-15-2-4-16(32)5-3-15/h1,6,9-11,15-16,32H,2-5,7-8,12-13H2,(H,29,30).

What are the key properties of 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one?

7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one has a molecular weight of 506.48 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(1,3-benzodioxol-5-yl)-3-[(4-hydroxycyclohexyl)amino]-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyrido[3,4-b]pyrazin-2-one is sourced from PubChem (CID 70315634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).