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

C41H51FN6O2 — CID 59710156

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710156) has the molecular formula C41H51FN6O2 and a molecular weight of 678.90 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 59710156
• Molecular Formula: C41H51FN6O2
• Molecular Weight: 678.90 g/mol
• Exact Mass: 678.41
• IUPAC Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCc2nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3c(=O)n2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C41H51FN6O2/c1-26-25-47(21-19-43-26)40(46-36-23-30-22-35(27(36)2)41(30,3)4)44-32-13-16-34-37(24-32)45-38(17-10-28-8-14-33(50-5)15-9-28)48(39(34)49)20-18-29-6-11-31(42)12-7-29/h6-9,11-16,24,26-27,30,35-36,43H,10,17-23,25H2,1-5H3,(H,44,46)/t26-,27-,30-,35+,36?/m0/s1
• InChIKey: CCHOBLZKFZUXLN-BFHCJRNSSA-N
• XLogP: 6.70
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.90
LogP ≤ 5	6.70
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)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710156) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCc2nc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4CCN[C@@H](C)C4)ccc3c(=O)n2CCc2ccc(F)cc2)cc1.

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

The InChIKey is CCHOBLZKFZUXLN-BFHCJRNSSA-N. The full InChI is InChI=1S/C41H51FN6O2/c1-26-25-47(21-19-43-26)40(46-36-23-30-22-35(27(36)2)41(30,3)4)44-32-13-16-34-37(24-32)45-38(17-10-28-8-14-33(50-5)15-9-28)48(39(34)49)20-18-29-6-11-31(42)12-7-29/h6-9,11-16,24,26-27,30,35-36,43H,10,17-23,25H2,1-5H3,(H,44,46)/t26-,27-,30-,35+,36?/m0/s1.

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 678.90 g/mol, XLogP of 6.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-[2-(4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).