3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

C41H42F3N7O2 — CID 139295812

About 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile

3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (PubChem CID 139295812) has the molecular formula C41H42F3N7O2 and a molecular weight of 721.83 g/mol. Its IUPAC name is 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
• PubChem CID: 139295812
• Molecular Formula: C41H42F3N7O2
• Molecular Weight: 721.83 g/mol
• Exact Mass: 721.34
• IUPAC Name: 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile
• SMILES: C=C(/C=C\C=C(/C)C(F)(F)F)[C@]1(C)C2=C(CC(C)(Cn3cc4c(n3)NC3=C(C(=O)CC(C)(C)C3)[C@@]4(C)c3cccc(C#N)c3)CC2=O)Nc2[nH]ncc21
• InChI: InChI=1S/C41H42F3N7O2/c1-23(10-8-11-24(2)41(42,43)44)39(6)27-20-46-49-35(27)47-30-16-38(5,18-32(53)33(30)39)22-51-21-28-36(50-51)48-29-15-37(3,4)17-31(52)34(29)40(28,7)26-13-9-12-25(14-26)19-45/h8-14,20-21H,1,15-18,22H2,2-7H3,(H,48,50)(H2,46,47,49)/b10-8-,24-11+/t38?,39-,40-/m0/s1
• InChIKey: VKJZBALXVYDQJE-OLVGWYJYSA-N
• XLogP: 8.48
• TPSA: 128.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	721.83
LogP ≤ 5	8.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?

The IUPAC name of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile (CID 139295812) is 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile.

What is the SMILES notation for 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?

The canonical SMILES for 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is C=C(/C=C\C=C(/C)C(F)(F)F)[C@]1(C)C2=C(CC(C)(Cn3cc4c(n3)NC3=C(C(=O)CC(C)(C)C3)[C@@]4(C)c3cccc(C#N)c3)CC2=O)Nc2[nH]ncc21.

What is the InChIKey of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?

The InChIKey is VKJZBALXVYDQJE-OLVGWYJYSA-N. The full InChI is InChI=1S/C41H42F3N7O2/c1-23(10-8-11-24(2)41(42,43)44)39(6)27-20-46-49-35(27)47-30-16-38(5,18-32(53)33(30)39)22-51-21-28-36(50-51)48-29-15-37(3,4)17-31(52)34(29)40(28,7)26-13-9-12-25(14-26)19-45/h8-14,20-21H,1,15-18,22H2,2-7H3,(H,48,50)(H2,46,47,49)/b10-8-,24-11+/t38?,39-,40-/m0/s1.

What are the key properties of 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile?

3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile has a molecular weight of 721.83 g/mol, XLogP of 8.48, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[(3Z,5E)-7,7,7-trifluoro-6-methylhepta-1,3,5-trien-2-yl]-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-7-yl]methyl]-4,7,7-trimethyl-5-oxo-8,9-dihydro-6H-pyrazolo[3,4-b]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 139295812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).