(2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile

C41H42F3N7O2 — CID 139295808

IUPAC(2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile
SMILESC=C(/C=C\C=C(/C)C#N)[C@]1(C)C2=C(CC(C)(C)CC2=O)Nc2nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3[C@]4(C)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C41H42F3N7O2/c1-23(19-45)10-8-11-24(2)39(6)28-21-51(50-36(28)48-29-15-37(3,4)17-31(52)33(29)39)22-38(5)16-30-34(32(53)18-38)40(7,27-20-46-49-35(27)47-30)25-12-9-13-26(14-25)41(42,43)44/h8-14,20-21H,2,15-18,22H2,1,3-7H3,(H,48,50)(H2,46,47,49)/b11-8-,23-10+/t38?,39-,40-/m0/s1
InChIKeyWSRTUSHSHHBWSI-WISFEBGUSA-N
MW721.83 g/mol
LogP8.59
Rot. Bonds6

About (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile

(2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile (PubChem CID 139295808) has the molecular formula C41H42F3N7O2 and a molecular weight of 721.83 g/mol. Its IUPAC name is (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile.

Molecular Properties

Compound Name(2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile
PubChem CID139295808
Molecular FormulaC41H42F3N7O2
Molecular Weight721.83 g/mol
Exact Mass721.34
IUPAC Name(2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile
SMILESC=C(/C=C\C=C(/C)C#N)[C@]1(C)C2=C(CC(C)(C)CC2=O)Nc2nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3[C@]4(C)c3cccc(C(F)(F)F)c3)cc21
InChIInChI=1S/C41H42F3N7O2/c1-23(19-45)10-8-11-24(2)39(6)28-21-51(50-36(28)48-29-15-37(3,4)17-31(52)33(29)39)22-38(5)16-30-34(32(53)18-38)40(7,27-20-46-49-35(27)47-30)25-12-9-13-26(14-25)41(42,43)44/h8-14,20-21H,2,15-18,22H2,1,3-7H3,(H,48,50)(H2,46,47,49)/b11-8-,23-10+/t38?,39-,40-/m0/s1
InChIKeyWSRTUSHSHHBWSI-WISFEBGUSA-N
XLogP8.59
TPSA128.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.83
LogP ≤ 58.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile?
The IUPAC name of (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile (CID 139295808) is (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile.
What is the SMILES notation for (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile?
The canonical SMILES for (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile is C=C(/C=C\C=C(/C)C#N)[C@]1(C)C2=C(CC(C)(C)CC2=O)Nc2nn(CC3(C)CC(=O)C4=C(C3)Nc3[nH]ncc3[C@]4(C)c3cccc(C(F)(F)F)c3)cc21.
What is the InChIKey of (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile?
The InChIKey is WSRTUSHSHHBWSI-WISFEBGUSA-N. The full InChI is InChI=1S/C41H42F3N7O2/c1-23(19-45)10-8-11-24(2)39(6)28-21-51(50-36(28)48-29-15-37(3,4)17-31(52)33(29)39)22-38(5)16-30-34(32(53)18-38)40(7,27-20-46-49-35(27)47-30)25-12-9-13-26(14-25)41(42,43)44/h8-14,20-21H,2,15-18,22H2,1,3-7H3,(H,48,50)(H2,46,47,49)/b11-8-,23-10+/t38?,39-,40-/m0/s1.
What are the key properties of (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile?
(2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile has a molecular weight of 721.83 g/mol, XLogP of 8.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-6-[(4S)-2-[[(4S)-4,7-dimethyl-5-oxo-4-[3-(trifluoromethyl)phenyl]-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]-2-methylhepta-2,4,6-trienenitrile is sourced from PubChem (CID 139295808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).