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

C35H47FN6O3 — CID 68636587

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

(3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (PubChem CID 68636587) has the molecular formula C35H47FN6O3 and a molecular weight of 618.80 g/mol. Its IUPAC name is (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

Molecular Properties

• Compound Name: (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• PubChem CID: 68636587
• Molecular Formula: C35H47FN6O3
• Molecular Weight: 618.80 g/mol
• Exact Mass: 618.37
• IUPAC Name: (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
• SMILES: COc1ccc(C[C@@H](CO)n2cnc3cc(N/C(=N/[C@H]4C[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/C35H47FN6O3/c1-20-16-41(17-21(2)38-20)34(40-31-13-24-12-29(22(31)3)35(24,4)5)39-25-8-10-28-32(14-25)37-19-42(33(28)44)26(18-43)11-23-7-9-27(45-6)15-30(23)36/h7-10,14-15,19-22,24,26,29,31,38,43H,11-13,16-18H2,1-6H3,(H,39,40)/t20-,21+,22-,24+,26+,29+,31+/m1/s1
• InChIKey: SFZLSMNBJKQDMV-RQZWKQDSSA-N
• XLogP: 4.84
• TPSA: 104.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	618.80
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide (CID 68636587) is (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide.

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

The canonical SMILES for (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is COc1ccc(C[C@@H](CO)n2cnc3cc(N/C(=N/[C@H]4C[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,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide?

The InChIKey is SFZLSMNBJKQDMV-RQZWKQDSSA-N. The full InChI is InChI=1S/C35H47FN6O3/c1-20-16-41(17-21(2)38-20)34(40-31-13-24-12-29(22(31)3)35(24,4)5)39-25-8-10-28-32(14-25)37-19-42(33(28)44)26(18-43)11-23-7-9-27(45-6)15-30(23)36/h7-10,14-15,19-22,24,26,29,31,38,43H,11-13,16-18H2,1-6H3,(H,39,40)/t20-,21+,22-,24+,26+,29+,31+/m1/s1.

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

(3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide has a molecular weight of 618.80 g/mol, XLogP of 4.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-N-[3-[(2S)-1-(2-fluoro-4-methoxyphenyl)-3-hydroxypropan-2-yl]-4-oxoquinazolin-7-yl]-3,5-dimethyl-N'-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide is sourced from PubChem (CID 68636587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).