(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide

C34H47FN6O3 — CID 143055555

About (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide

(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide (PubChem CID 143055555) has the molecular formula C34H47FN6O3 and a molecular weight of 606.79 g/mol. Its IUPAC name is (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide
• PubChem CID: 143055555
• Molecular Formula: C34H47FN6O3
• Molecular Weight: 606.79 g/mol
• Exact Mass: 606.37
• IUPAC Name: (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(CCn2c(=O)[nH]c3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)C[C@@H]4C)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1
• InChI: InChI=1S/C34H47FN6O3/c1-20-17-34(5,6)21(2)14-29(20)38-32(40-18-22(3)36-23(4)19-40)37-25-9-11-27-30(15-25)39-33(43)41(31(27)42)13-12-24-8-10-26(44-7)16-28(24)35/h8-11,15-16,20-23,29,36H,12-14,17-19H2,1-7H3,(H,37,38)(H,39,43)/t20-,21+,22-,23+,29-/m0/s1
• InChIKey: INFIAHMXQTYNJO-MQBQWNGFSA-N
• XLogP: 4.99
• TPSA: 103.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.79
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	3
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,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?

The IUPAC name of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide (CID 143055555) is (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide.

What is the SMILES notation for (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?

The canonical SMILES for (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide is COc1ccc(CCn2c(=O)[nH]c3cc(N/C(=N/[C@H]4C[C@@H](C)C(C)(C)C[C@@H]4C)N4C[C@@H](C)N[C@@H](C)C4)ccc3c2=O)c(F)c1.

What is the InChIKey of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?

The InChIKey is INFIAHMXQTYNJO-MQBQWNGFSA-N. The full InChI is InChI=1S/C34H47FN6O3/c1-20-17-34(5,6)21(2)14-29(20)38-32(40-18-22(3)36-23(4)19-40)37-25-9-11-27-30(15-25)39-33(43)41(31(27)42)13-12-24-8-10-26(44-7)16-28(24)35/h8-11,15-16,20-23,29,36H,12-14,17-19H2,1-7H3,(H,37,38)(H,39,43)/t20-,21+,22-,23+,29-/m0/s1.

What are the key properties of (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide?

(3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide has a molecular weight of 606.79 g/mol, XLogP of 4.99, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[3-[2-(2-fluoro-4-methoxyphenyl)ethyl]-2,4-dioxo-1H-quinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2S,5R)-2,4,4,5-tetramethylcyclohexyl]piperazine-1-carboximidamide is sourced from PubChem (CID 143055555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).