(8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide

C36H47FN6O2 — CID 143055476

About (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide

(8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide (PubChem CID 143055476) has the molecular formula C36H47FN6O2 and a molecular weight of 614.81 g/mol. Its IUPAC name is (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide.

Molecular Properties

• Compound Name: (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
• PubChem CID: 143055476
• Molecular Formula: C36H47FN6O2
• Molecular Weight: 614.81 g/mol
• Exact Mass: 614.37
• IUPAC Name: (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN5CCC[C@@]5(C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C36H47FN6O2/c1-23-29-17-25(35(29,2)3)18-31(23)40-34(41-15-16-43-13-6-12-36(43,4)21-41)39-26-8-10-28-32(19-26)38-22-42(33(28)44)14-11-24-7-9-27(45-5)20-30(24)37/h7-10,19-20,22-23,25,29,31H,6,11-18,21H2,1-5H3,(H,39,40)/t23-,25-,29+,31-,36-/m0/s1
• InChIKey: VPGRSKWYNGOJJC-HPLGSTBZSA-N
• XLogP: 5.80
• TPSA: 74.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.81
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?

The IUPAC name of (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide (CID 143055476) is (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide.

What is the SMILES notation for (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?

The canonical SMILES for (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN5CCC[C@@]5(C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?

The InChIKey is VPGRSKWYNGOJJC-HPLGSTBZSA-N. The full InChI is InChI=1S/C36H47FN6O2/c1-23-29-17-25(35(29,2)3)18-31(23)40-34(41-15-16-43-13-6-12-36(43,4)21-41)39-26-8-10-28-32(19-26)38-22-42(33(28)44)14-11-24-7-9-27(45-5)20-30(24)37/h7-10,19-20,22-23,25,29,31H,6,11-18,21H2,1-5H3,(H,39,40)/t23-,25-,29+,31-,36-/m0/s1.

What are the key properties of (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide?

(8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide has a molecular weight of 614.81 g/mol, XLogP of 5.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (8aS)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-8a-methyl-N'-[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazine-2-carboximidamide is sourced from PubChem (CID 143055476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).