(1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

C32H37F3N6O6 — CID 68954688

About (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid

(1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (PubChem CID 68954688) has the molecular formula C32H37F3N6O6 and a molecular weight of 658.68 g/mol. Its IUPAC name is (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• PubChem CID: 68954688
• Molecular Formula: C32H37F3N6O6
• Molecular Weight: 658.68 g/mol
• Exact Mass: 658.27
• IUPAC Name: (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid
• SMILES: COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3cc(C(F)(F)F)nn3C)nc2c1C
• InChI: InChI=1S/C32H37F3N6O6/c1-18-24(46-4)11-10-20-25(15-22(36-27(18)20)23-16-26(32(33,34)35)39-41(23)3)47-14-12-21-28(42)38-31(29(43)44)17-19(31)9-7-5-6-8-13-40(2)30(45)37-21/h7,9-11,15-16,19,21H,5-6,8,12-14,17H2,1-4H3,(H,37,45)(H,38,42)(H,43,44)/t19-,21+,31-/m1/s1
• InChIKey: KRSDSTZOYLCVQD-VBPNYREOSA-N
• XLogP: 4.45
• TPSA: 147.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.68
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The IUPAC name of (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid (CID 68954688) is (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid.

What is the SMILES notation for (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The canonical SMILES for (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is COc1ccc2c(OCC[C@@H]3NC(=O)N(C)CCCCC=C[C@@H]4C[C@@]4(C(=O)O)NC3=O)cc(-c3cc(C(F)(F)F)nn3C)nc2c1C.

What is the InChIKey of (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

The InChIKey is KRSDSTZOYLCVQD-VBPNYREOSA-N. The full InChI is InChI=1S/C32H37F3N6O6/c1-18-24(46-4)11-10-20-25(15-22(36-27(18)20)23-16-26(32(33,34)35)39-41(23)3)47-14-12-21-28(42)38-31(29(43)44)17-19(31)9-7-5-6-8-13-40(2)30(45)37-21/h7,9-11,15-16,19,21H,5-6,8,12-14,17H2,1-4H3,(H,37,45)(H,38,42)(H,43,44)/t19-,21+,31-/m1/s1.

What are the key properties of (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid?

(1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid has a molecular weight of 658.68 g/mol, XLogP of 4.45, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,4S,14S)-4-[2-[7-methoxy-8-methyl-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]quinolin-4-yl]oxyethyl]-7-methyl-3,6-dioxo-2,5,7-triazabicyclo[12.1.0]pentadec-12-ene-1-carboxylic acid is sourced from PubChem (CID 68954688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).