(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C36H49FN6O2 — CID 69061595

About (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 69061595) has the molecular formula C36H49FN6O2 and a molecular weight of 616.83 g/mol. Its IUPAC name is (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 69061595
• Molecular Formula: C36H49FN6O2
• Molecular Weight: 616.83 g/mol
• Exact Mass: 616.39
• IUPAC Name: (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C(C)(C)C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C36H49FN6O2/c1-22-28-16-24(36(28,5)6)17-30(22)41-34(42-15-13-38-32(20-42)35(2,3)4)40-25-9-11-27-31(18-25)39-21-43(33(27)44)14-12-23-8-10-26(45-7)19-29(23)37/h8-11,18-19,21-22,24,28,30,32,38H,12-17,20H2,1-7H3,(H,40,41)/t22-,24-,28-,30+,32-/m1/s1
• InChIKey: DXAHZOCWKXBQGB-MIWLGESYSA-N
• XLogP: 5.95
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.83
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
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 (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 69061595) is (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/[C@H]4C[C@H]5C[C@H]([C@H]4C)C5(C)C)N4CCN[C@@H](C(C)(C)C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is DXAHZOCWKXBQGB-MIWLGESYSA-N. The full InChI is InChI=1S/C36H49FN6O2/c1-22-28-16-24(36(28,5)6)17-30(22)41-34(42-15-13-38-32(20-42)35(2,3)4)40-25-9-11-27-31(18-25)39-21-43(33(27)44)14-12-23-8-10-26(45-7)19-29(23)37/h8-11,18-19,21-22,24,28,30,32,38H,12-17,20H2,1-7H3,(H,40,41)/t22-,24-,28-,30+,32-/m1/s1.

What are the key properties of (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

(3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 616.83 g/mol, XLogP of 5.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-tert-butyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-N'-[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 69061595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).