1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one

C50H65F3N8O11 — CID 170135417

IUPAC1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4[nH]c(=O)n(-c5ccc(N6CC/N=C/N/C=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCO)\C=N\CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C50H65F3N8O11/c1-64-47-9-5-40(35-58-47)39-4-7-44-42(31-39)48-45(36-57-44)59-49(63)61(48)41-6-8-46(43(32-41)50(51,52)53)60-12-10-54-33-38(34-56-37-55-11-13-60)3-2-15-65-17-19-67-21-23-69-25-27-71-29-30-72-28-26-70-24-22-68-20-18-66-16-14-62/h4-9,31-37,62H,2-3,10-30H2,1H3,(H,55,56)(H,59,63)/b38-34-,54-33+
InChIKeyXCIPMMJDCFFJEP-ZOPCEAEWSA-N
MW1011.11 g/mol
LogP5.25
Rot. Bonds31

About 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one

1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one (PubChem CID 170135417) has the molecular formula C50H65F3N8O11 and a molecular weight of 1011.11 g/mol. Its IUPAC name is 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one.

Molecular Properties

Compound Name1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one
PubChem CID170135417
Molecular FormulaC50H65F3N8O11
Molecular Weight1011.11 g/mol
Exact Mass1010.47
IUPAC Name1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one
SMILESCOc1ccc(-c2ccc3ncc4[nH]c(=O)n(-c5ccc(N6CC/N=C/N/C=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCO)\C=N\CC6)c(C(F)(F)F)c5)c4c3c2)cn1
InChIInChI=1S/C50H65F3N8O11/c1-64-47-9-5-40(35-58-47)39-4-7-44-42(31-39)48-45(36-57-44)59-49(63)61(48)41-6-8-46(43(32-41)50(51,52)53)60-12-10-54-33-38(34-56-37-55-11-13-60)3-2-15-65-17-19-67-21-23-69-25-27-71-29-30-72-28-26-70-24-22-68-20-18-66-16-14-62/h4-9,31-37,62H,2-3,10-30H2,1H3,(H,55,56)(H,59,63)/b38-34-,54-33+
InChIKeyXCIPMMJDCFFJEP-ZOPCEAEWSA-N
XLogP5.25
TPSA206.86 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds31
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001011.11
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one with MolForge

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Related Compounds

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
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
8-(6-methoxy-3-pyridinyl)-3-methyl-1-[4-pyrazol-1-yl-3-(trifluoromethyl)phenyl]imidazo[4,5-c]quinolin-2-one
CID 11977654
1-(6-methoxy-3-pyridinyl)-8-pyridin-3-yl-3H-imidazo[4,5-c]quinolin-2-one
CID 141341092
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
2-(6-methoxy-3-pyridinyl)-10-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]pyrido[3,2-c][1,5]naphthyridin-9-one
CID 122642333
1-(2,6-dimethoxy-3-pyridinyl)-8-[2-(dimethylamino)pyrimidin-5-yl]-3H-imidazo[4,5-c]quinolin-2-one
CID 70212828
8-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(6-methoxy-3-pyridinyl)-3-methylimidazo[4,5-c]quinolin-2-one
CID 57344810
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
1-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-5H-triazolo[4,5-c]quinolin-4-one
CID 172813000
9-(6-methyl-3-pyridinyl)-1-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
CID 58525213
2-[2-[2-[2-[3-[4-[4-[9-(6-amino-3-pyridinyl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylcarbamic acid
CID 118077901

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one?
The IUPAC name of 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one (CID 170135417) is 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one.
What is the SMILES notation for 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one?
The canonical SMILES for 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one is COc1ccc(-c2ccc3ncc4[nH]c(=O)n(-c5ccc(N6CC/N=C/N/C=C(CCCOCCOCCOCCOCCOCCOCCOCCOCCO)\C=N\CC6)c(C(F)(F)F)c5)c4c3c2)cn1.
What is the InChIKey of 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one?
The InChIKey is XCIPMMJDCFFJEP-ZOPCEAEWSA-N. The full InChI is InChI=1S/C50H65F3N8O11/c1-64-47-9-5-40(35-58-47)39-4-7-44-42(31-39)48-45(36-57-44)59-49(63)61(48)41-6-8-46(43(32-41)50(51,52)53)60-12-10-54-33-38(34-56-37-55-11-13-60)3-2-15-65-17-19-67-21-23-69-25-27-71-29-30-72-28-26-70-24-22-68-20-18-66-16-14-62/h4-9,31-37,62H,2-3,10-30H2,1H3,(H,55,56)(H,59,63)/b38-34-,54-33+.
What are the key properties of 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one?
1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one has a molecular weight of 1011.11 g/mol, XLogP of 5.25, 31 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(11Z)-11-[3-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propyl]-1,3,6,9-tetrazacyclododeca-2,9,11-trien-6-yl]-3-(trifluoromethyl)phenyl]-8-(6-methoxy-3-pyridinyl)-3H-imidazo[4,5-c]quinolin-2-one is sourced from PubChem (CID 170135417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).