(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide

C33H43FN6O2 — CID 70899861

About (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 70899861) has the molecular formula C33H43FN6O2 and a molecular weight of 574.75 g/mol. Its IUPAC name is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 70899861
• Molecular Formula: C33H43FN6O2
• Molecular Weight: 574.75 g/mol
• Exact Mass: 574.34
• IUPAC Name: (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/C4C(C)(C)[C@@H]5CC[C@@]4(C)C5)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C33H43FN6O2/c1-21-19-39(15-13-35-21)31(38-30-32(2,3)23-10-12-33(30,4)18-23)37-24-7-9-26-28(16-24)36-20-40(29(26)41)14-11-22-6-8-25(42-5)17-27(22)34/h6-9,16-17,20-21,23,30,35H,10-15,18-19H2,1-5H3,(H,37,38)/t21-,23+,30?,33-/m0/s1
• InChIKey: LCHAXTWPUSEIFG-XGKWJBEFSA-N
• XLogP: 5.06
• TPSA: 83.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.75
LogP ≤ 5	5.06
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-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide?

The IUPAC name of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide (CID 70899861) is (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/C4C(C)(C)[C@@H]5CC[C@@]4(C)C5)N4CCN[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is LCHAXTWPUSEIFG-XGKWJBEFSA-N. The full InChI is InChI=1S/C33H43FN6O2/c1-21-19-39(15-13-35-21)31(38-30-32(2,3)23-10-12-33(30,4)18-23)37-24-7-9-26-28(16-24)36-20-40(29(26)41)14-11-22-6-8-25(42-5)17-27(22)34/h6-9,16-17,20-21,23,30,35H,10-15,18-19H2,1-5H3,(H,37,38)/t21-,23+,30?,33-/m0/s1.

What are the key properties of (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide?

(3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 574.75 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 70899861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).