(3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C40H50FN7O2 — CID 70897682

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

(3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70897682) has the molecular formula C40H50FN7O2 and a molecular weight of 679.89 g/mol. Its IUPAC name is (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 70897682
• Molecular Formula: C40H50FN7O2
• Molecular Weight: 679.89 g/mol
• Exact Mass: 679.40
• IUPAC Name: (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: CCN1CCN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4cccnc4)nc3c2)C[C@@H]1C
• InChI: InChI=1S/C40H50FN7O2/c1-7-46-17-18-47(24-25(46)2)39(45-35-20-29-19-33(26(35)3)40(29,4)5)43-30-11-13-32-36(21-30)44-37(28-9-8-15-42-23-28)48(38(32)49)16-14-27-10-12-31(50-6)22-34(27)41/h8-13,15,21-23,25-26,29,33,35H,7,14,16-20,24H2,1-6H3,(H,43,45)/t25-,26-,29+,33-,35-/m0/s1
• InChIKey: WICWVXXAGNJAGX-DXBPMJADSA-N
• XLogP: 6.71
• TPSA: 87.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.89
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 70897682) is (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CCN1CCN(/C(=N\[C@H]2C[C@H]3C[C@@H]([C@@H]2C)C3(C)C)Nc2ccc3c(=O)n(CCc4ccc(OC)cc4F)c(-c4cccnc4)nc3c2)C[C@@H]1C.

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

The InChIKey is WICWVXXAGNJAGX-DXBPMJADSA-N. The full InChI is InChI=1S/C40H50FN7O2/c1-7-46-17-18-47(24-25(46)2)39(45-35-20-29-19-33(26(35)3)40(29,4)5)43-30-11-13-32-36(21-30)44-37(28-9-8-15-42-23-28)48(38(32)49)16-14-27-10-12-31(50-6)22-34(27)41/h8-13,15,21-23,25-26,29,33,35H,7,14,16-20,24H2,1-6H3,(H,43,45)/t25-,26-,29+,33-,35-/m0/s1.

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

(3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 679.89 g/mol, XLogP of 6.71, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-ethyl-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxo-2-pyridin-3-ylquinazolin-7-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70897682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).