3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol

C26H20FN5O2 — CID 91564733

IUPAC3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cc3nc4ncccc4[nH]3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C26H20FN5O2/c1-32-13-19-17(11-21-30-20-3-2-8-28-25(20)31-21)18-10-15(9-14-4-6-16(27)7-5-14)12-29-23(18)24(33)22(19)26(32)34/h2-8,10,12-13,33-34H,9,11H2,1H3,(H,28,30,31)
InChIKeyFRFBTZPSIITRAX-UHFFFAOYSA-N
MW453.48 g/mol
LogP4.73
Rot. Bonds4

About 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol

3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 91564733) has the molecular formula C26H20FN5O2 and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID91564733
Molecular FormulaC26H20FN5O2
Molecular Weight453.48 g/mol
Exact Mass453.16
IUPAC Name3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cc3nc4ncccc4[nH]3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C26H20FN5O2/c1-32-13-19-17(11-21-30-20-3-2-8-28-25(20)31-21)18-10-15(9-14-4-6-16(27)7-5-14)12-29-23(18)24(33)22(19)26(32)34/h2-8,10,12-13,33-34H,9,11H2,1H3,(H,28,30,31)
InChIKeyFRFBTZPSIITRAX-UHFFFAOYSA-N
XLogP4.73
TPSA99.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

5-ethyl-2-fluoro-4-[3-[5-(quinolin-6-ylmethyl)-3,4,6,7-tetrahydroimidazo[4,5-c]pyridin-2-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-6-yl]phenol
CID 91669301
5-[(6-Chloropurin-9-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145967409
5-[(4-Phenylimidazol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 164623532
5-(1H-imidazol-1-ylmethyl)-7-[(4-methyl-1-piperidinyl)methyl]-8-quinolinol
CID 4558220
5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623476
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623477
5-(Benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 90722946
3-[(4-Fluorophenyl)methyl]-7-methyl-5-(1,2,4-triazol-1-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 90744118
3-[(4-Fluorophenyl)methyl]-7-methyl-5-[(5-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 90984948
3-[(4-fluorophenyl)methyl]-7-methyl-5-(2H-tetrazol-5-ylmethyl)pyrrolo[3,4-g]quinoline-8,9-diol
CID 91120125
3-[(4-Fluorophenyl)methyl]-7-methyl-5-[(3-methyl-1,2,4-triazol-1-yl)methyl]pyrrolo[3,4-g]quinoline-8,9-diol
CID 91121112
5-(1H-benzimidazol-2-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
CID 91170969

Frequently Asked Questions

What is the IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol (CID 91564733) is 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol is Cn1cc2c(Cc3nc4ncccc4[nH]3)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is FRFBTZPSIITRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN5O2/c1-32-13-19-17(11-21-30-20-3-2-8-28-25(20)31-21)18-10-15(9-14-4-6-16(27)7-5-14)12-29-23(18)24(33)22(19)26(32)34/h2-8,10,12-13,33-34H,9,11H2,1H3,(H,28,30,31).
What are the key properties of 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 453.48 g/mol, XLogP of 4.73, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-fluorophenyl)methyl]-5-(1H-imidazo[4,5-b]pyridin-2-ylmethyl)-7-methylpyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 91564733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).