(3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

C35H47FN6O — CID 59710245

About (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide

(3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 59710245) has the molecular formula C35H47FN6O and a molecular weight of 586.80 g/mol. Its IUPAC name is (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 59710245
• Molecular Formula: C35H47FN6O
• Molecular Weight: 586.80 g/mol
• Exact Mass: 586.38
• IUPAC Name: (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: Cc1ccc(C[C@@H](C)n2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4C[C@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C35H47FN6O/c1-20-8-9-25(30(36)12-20)13-23(4)42-19-37-32-16-27(10-11-28(32)33(42)43)39-34(41-17-21(2)38-22(3)18-41)40-31-15-26-14-29(24(31)5)35(26,6)7/h8-12,16,19,21-24,26,29,31,38H,13-15,17-18H2,1-7H3,(H,39,40)/t21-,22-,23+,24-,26-,29+,31?/m0/s1
• InChIKey: XZDLULXJMCSAOF-OUFRIFSBSA-N
• XLogP: 6.17
• TPSA: 74.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.80
LogP ≤ 5	6.17
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,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 59710245) is (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is Cc1ccc(C[C@@H](C)n2cnc3cc(N/C(=N/C4C[C@@H]5C[C@H]([C@@H]4C)C5(C)C)N4C[C@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is XZDLULXJMCSAOF-OUFRIFSBSA-N. The full InChI is InChI=1S/C35H47FN6O/c1-20-8-9-25(30(36)12-20)13-23(4)42-19-37-32-16-27(10-11-28(32)33(42)43)39-34(41-17-21(2)38-22(3)18-41)40-31-15-26-14-29(24(31)5)35(26,6)7/h8-12,16,19,21-24,26,29,31,38H,13-15,17-18H2,1-7H3,(H,39,40)/t21-,22-,23+,24-,26-,29+,31?/m0/s1.

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

(3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 586.80 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S)-N-[3-[(2R)-1-(2-fluoro-4-methylphenyl)propan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1R,2S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 59710245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).