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

C36H45FN8O — CID 68593806

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68593806) has the molecular formula C36H45FN8O and a molecular weight of 624.81 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 68593806
• Molecular Formula: C36H45FN8O
• Molecular Weight: 624.81 g/mol
• Exact Mass: 624.37
• IUPAC Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(Cn4ccnc4)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C36H45FN8O/c1-23-20-44(16-13-39-23)35(42-31-18-26-17-30(24(31)2)36(26,3)4)40-28-9-10-29-32(19-28)41-33(21-43-15-12-38-22-43)45(34(29)46)14-11-25-5-7-27(37)8-6-25/h5-10,12,15,19,22-24,26,30-31,39H,11,13-14,16-18,20-21H2,1-4H3,(H,40,42)/t23-,24+,26-,30-,31-/m0/s1
• InChIKey: XKMIWQIOOWVMCD-RYCPIPIXSA-N
• XLogP: 5.16
• TPSA: 92.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.81
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	2
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)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68593806) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,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-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@H]1[C@@H](/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)c(Cn4ccnc4)nc3c2)N2CCN[C@@H](C)C2)C[C@@H]2C[C@@H]1C2(C)C.

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

The InChIKey is XKMIWQIOOWVMCD-RYCPIPIXSA-N. The full InChI is InChI=1S/C36H45FN8O/c1-23-20-44(16-13-39-23)35(42-31-18-26-17-30(24(31)2)36(26,3)4)40-28-9-10-29-32(19-28)41-33(21-43-15-12-38-22-43)45(34(29)46)14-11-25-5-7-27(37)8-6-25/h5-10,12,15,19,22-24,26,30-31,39H,11,13-14,16-18,20-21H2,1-4H3,(H,40,42)/t23-,24+,26-,30-,31-/m0/s1.

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 624.81 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-2-(imidazol-1-ylmethyl)-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68593806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).