(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide

C32H42FN5O2 — CID 143055470

About (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide (PubChem CID 143055470) has the molecular formula C32H42FN5O2 and a molecular weight of 547.72 g/mol. Its IUPAC name is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide.

Molecular Properties

• Compound Name: (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide
• PubChem CID: 143055470
• Molecular Formula: C32H42FN5O2
• Molecular Weight: 547.72 g/mol
• Exact Mass: 547.33
• IUPAC Name: (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide
• SMILES: COc1ccc(CCn2cnc3cc(N/C(=N/C4CCC(C)(C)C[C@@H]4C)N4CC[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C32H42FN5O2/c1-21-11-14-37(19-21)31(36-28-10-13-32(3,4)18-22(28)2)35-24-7-9-26-29(16-24)34-20-38(30(26)39)15-12-23-6-8-25(40-5)17-27(23)33/h6-9,16-17,20-22,28H,10-15,18-19H2,1-5H3,(H,35,36)/t21-,22+,28?/m1/s1
• InChIKey: ZAWOLIJIMBUUCC-YDOMFUIGSA-N
• XLogP: 6.11
• TPSA: 71.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.72
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
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 (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide?

The IUPAC name of (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide (CID 143055470) is (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide.

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

The canonical SMILES for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide is COc1ccc(CCn2cnc3cc(N/C(=N/C4CCC(C)(C)C[C@@H]4C)N4CC[C@@H](C)C4)ccc3c2=O)c(F)c1.

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

The InChIKey is ZAWOLIJIMBUUCC-YDOMFUIGSA-N. The full InChI is InChI=1S/C32H42FN5O2/c1-21-11-14-37(19-21)31(36-28-10-13-32(3,4)18-22(28)2)35-24-7-9-26-29(16-24)34-20-38(30(26)39)15-12-23-6-8-25(40-5)17-27(23)33/h6-9,16-17,20-22,28H,10-15,18-19H2,1-5H3,(H,35,36)/t21-,22+,28?/m1/s1.

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

(3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide has a molecular weight of 547.72 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-4-oxoquinazolin-7-yl]-3-methyl-N'-[(2S)-2,4,4-trimethylcyclohexyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 143055470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).