8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

C29H29F3N6O2 — CID 166707898

IUPAC8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESC=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)n(-c1ccc(N2CCNCC2)c(C(F)(F)F)c1)c(=O)n3C)OC
InChIInChI=1S/C29H29F3N6O2/c1-18(5-10-26(33-2)40-4)19-6-8-23-21(15-19)27-25(17-35-23)36(3)28(39)38(27)20-7-9-24(22(16-20)29(30,31)32)37-13-11-34-12-14-37/h5-10,15-17,34H,2,11-14H2,1,3-4H3/b18-5+,26-10+
InChIKeyHLZGGXGIZQYFDA-ASFIJWDYSA-N
MW550.59 g/mol
LogP4.90
Rot. Bonds6

About 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one

8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (PubChem CID 166707898) has the molecular formula C29H29F3N6O2 and a molecular weight of 550.59 g/mol. Its IUPAC name is 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
PubChem CID166707898
Molecular FormulaC29H29F3N6O2
Molecular Weight550.59 g/mol
Exact Mass550.23
IUPAC Name8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
SMILESC=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)n(-c1ccc(N2CCNCC2)c(C(F)(F)F)c1)c(=O)n3C)OC
InChIInChI=1S/C29H29F3N6O2/c1-18(5-10-26(33-2)40-4)19-6-8-23-21(15-19)27-25(17-35-23)36(3)28(39)38(27)20-7-9-24(22(16-20)29(30,31)32)37-13-11-34-12-14-37/h5-10,15-17,34H,2,11-14H2,1,3-4H3/b18-5+,26-10+
InChIKeyHLZGGXGIZQYFDA-ASFIJWDYSA-N
XLogP4.90
TPSA76.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.59
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

but-2-enedioic acid;8-(2-methoxypyrimidin-5-yl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 66870126
but-2-enedioic acid;3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-8-pyrimidin-5-ylimidazo[4,5-c]quinolin-2-one
CID 66870065
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one;(Z)-4-oxopent-2-enoic acid
CID 158439608
3-ethyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 154362788
but-2-enedioic acid;1-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 66871139
tert-butyl 4-[4-[3-methyl-8-[2-(methylamino)pyrimidin-5-yl]-2-oxoimidazo[4,5-c]quinolin-1-yl]-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 176896340
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 11977654
N-[5-[9-oxo-10-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-h][1,5]naphthyridin-2-yl]-2-pyridinyl]acetamide
CID 71112973
9-(3,4-dihydropyridin-5-yl)-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 123619906
3-methyl-1-[4-(4-propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-ylpyrimido[5,4-c]quinoline-2,4-dione
CID 46191628
1-methyl-3-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]-4-[4-[3-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-2-pyridinyl]imidazol-2-one
CID 87251576
8-(6-ethoxy-3-pyridinyl)-1-(2-methoxy-6-piperazin-1-yl-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 59613060

Frequently Asked Questions

What is the IUPAC name of 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one (CID 166707898) is 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is C=N/C(=C\C=C(/C)c1ccc2ncc3c(c2c1)n(-c1ccc(N2CCNCC2)c(C(F)(F)F)c1)c(=O)n3C)OC.
What is the InChIKey of 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
The InChIKey is HLZGGXGIZQYFDA-ASFIJWDYSA-N. The full InChI is InChI=1S/C29H29F3N6O2/c1-18(5-10-26(33-2)40-4)19-6-8-23-21(15-19)27-25(17-35-23)36(3)28(39)38(27)20-7-9-24(22(16-20)29(30,31)32)37-13-11-34-12-14-37/h5-10,15-17,34H,2,11-14H2,1,3-4H3/b18-5+,26-10+.
What are the key properties of 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one?
8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one has a molecular weight of 550.59 g/mol, XLogP of 4.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E,4E)-5-methoxy-5-(methylideneamino)penta-2,4-dien-2-yl]-3-methyl-1-[4-piperazin-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 166707898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).