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

C36H49FN6O — CID 142834242

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 142834242) has the molecular formula C36H49FN6O and a molecular weight of 600.83 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-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-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 142834242
• Molecular Formula: C36H49FN6O
• Molecular Weight: 600.83 g/mol
• Exact Mass: 600.40
• IUPAC Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: CC(C)Cc1nc2cc(N/C(=N/[C@H]3C[C@H]4C[C@@H](C3C)C4(C)C)N3CCN[C@@H](C)C3)ccc2c(=O)n1CCc1ccc(F)cc1
• InChI: InChI=1S/C36H49FN6O/c1-22(2)17-33-40-32-20-28(11-12-29(32)34(44)43(33)15-13-25-7-9-27(37)10-8-25)39-35(42-16-14-38-23(3)21-42)41-31-19-26-18-30(24(31)4)36(26,5)6/h7-12,20,22-24,26,30-31,38H,13-19,21H2,1-6H3,(H,39,41)/t23-,24?,26+,30-,31-/m0/s1
• InChIKey: QRKDNRCYPOQDHK-IYIRCHKRSA-N
• XLogP: 6.11
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.83
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-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-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 142834242) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-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-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-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-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is CC(C)Cc1nc2cc(N/C(=N/[C@H]3C[C@H]4C[C@@H](C3C)C4(C)C)N3CCN[C@@H](C)C3)ccc2c(=O)n1CCc1ccc(F)cc1.

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

The InChIKey is QRKDNRCYPOQDHK-IYIRCHKRSA-N. The full InChI is InChI=1S/C36H49FN6O/c1-22(2)17-33-40-32-20-28(11-12-29(32)34(44)43(33)15-13-25-7-9-27(37)10-8-25)39-35(42-16-14-38-23(3)21-42)41-31-19-26-18-30(24(31)4)36(26,5)6/h7-12,20,22-24,26,30-31,38H,13-19,21H2,1-6H3,(H,39,41)/t23-,24?,26+,30-,31-/m0/s1.

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 600.83 g/mol, XLogP of 6.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(2-methylpropyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 142834242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).