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

C32H41FN6O2 — CID 68592635

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68592635) has the molecular formula C32H41FN6O2 and a molecular weight of 560.72 g/mol. Its IUPAC name is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 68592635
• Molecular Formula: C32H41FN6O2
• Molecular Weight: 560.72 g/mol
• Exact Mass: 560.33
• IUPAC Name: (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)cnc3c2)N2CCN(O)[C@@H](C)C2)C[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C32H41FN6O2/c1-20-18-37(13-14-39(20)41)31(36-28-16-23-15-27(21(28)2)32(23,3)4)35-25-9-10-26-29(17-25)34-19-38(30(26)40)12-11-22-5-7-24(33)8-6-22/h5-10,17,19-21,23,27-28,41H,11-16,18H2,1-4H3,(H,35,36)/t20-,21-,23+,27-,28?/m0/s1
• InChIKey: ZQMSEPDJQUKXMI-CHLGNPNUSA-N
• XLogP: 5.01
• TPSA: 85.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.72
LogP ≤ 5	5.01
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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68592635) is (3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is C[C@@H]1C(/N=C(/Nc2ccc3c(=O)n(CCc4ccc(F)cc4)cnc3c2)N2CCN(O)[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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is ZQMSEPDJQUKXMI-CHLGNPNUSA-N. The full InChI is InChI=1S/C32H41FN6O2/c1-20-18-37(13-14-39(20)41)31(36-28-16-23-15-27(21(28)2)32(23,3)4)35-25-9-10-26-29(17-25)34-19-38(30(26)40)12-11-22-5-7-24(33)8-6-22/h5-10,17,19-21,23,27-28,41H,11-16,18H2,1-4H3,(H,35,36)/t20-,21-,23+,27-,28?/m0/s1.

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

(3S)-N-[3-[2-(4-fluorophenyl)ethyl]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 560.72 g/mol, XLogP of 5.01, 5 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]-4-oxoquinazolin-7-yl]-4-hydroxy-3-methyl-N'-[(1S,2S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68592635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).