7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

C27H32N8O3 — CID 167155962

About 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one

7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (PubChem CID 167155962) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

Molecular Properties

• Compound Name: 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
• PubChem CID: 167155962
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
• SMILES: [H]/N=C(\c1cnc(N2CCN3C(=O)NCC3C2)c(OC)c1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1N
• InChI: InChI=1S/C27H32N8O3/c1-15-11-32-33-16(2)24(15)17(3)38-20-5-6-22(28)21(10-20)25(29)18-9-23(37-4)26(30-12-18)34-7-8-35-19(14-34)13-31-27(35)36/h5-6,9-12,17,19,29H,7-8,13-14,28H2,1-4H3,(H,31,36)/b29-25+/t17-,19?/m1/s1
• InChIKey: SUEDZJLELZUFBM-GPQSHSHZSA-N
• XLogP: 2.85
• TPSA: 142.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

The IUPAC name of 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one (CID 167155962) is 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one.

What is the SMILES notation for 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

The canonical SMILES for 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is [H]/N=C(\c1cnc(N2CCN3C(=O)NCC3C2)c(OC)c1)c1cc(O[C@H](C)c2c(C)cnnc2C)ccc1N.

What is the InChIKey of 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

The InChIKey is SUEDZJLELZUFBM-GPQSHSHZSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-15-11-32-33-16(2)24(15)17(3)38-20-5-6-22(28)21(10-20)25(29)18-9-23(37-4)26(30-12-18)34-7-8-35-19(14-34)13-31-27(35)36/h5-6,9-12,17,19,29H,7-8,13-14,28H2,1-4H3,(H,31,36)/b29-25+/t17-,19?/m1/s1.

What are the key properties of 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one?

7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one has a molecular weight of 516.61 g/mol, XLogP of 2.85, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-[2-amino-5-[(1R)-1-(3,5-dimethylpyridazin-4-yl)ethoxy]benzenecarboximidoyl]-3-methoxy-2-pyridinyl]-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one is sourced from PubChem (CID 167155962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).