5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol

C27H21FN4O2 — CID 90722946

IUPAC5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cn3cnc4ccccc43)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C27H21FN4O2/c1-31-13-21-20(14-32-15-30-22-4-2-3-5-23(22)32)19-11-17(10-16-6-8-18(28)9-7-16)12-29-25(19)26(33)24(21)27(31)34/h2-9,11-13,15,33-34H,10,14H2,1H3
InChIKeyKWYUVULDQCKJDS-UHFFFAOYSA-N
MW452.49 g/mol
LogP5.27
Rot. Bonds4

About 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol

5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol (PubChem CID 90722946) has the molecular formula C27H21FN4O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol.

Molecular Properties

Compound Name5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
PubChem CID90722946
Molecular FormulaC27H21FN4O2
Molecular Weight452.49 g/mol
Exact Mass452.16
IUPAC Name5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol
SMILESCn1cc2c(Cn3cnc4ccccc43)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O
InChIInChI=1S/C27H21FN4O2/c1-31-13-21-20(14-32-15-30-22-4-2-3-5-23(22)32)19-11-17(10-16-6-8-18(28)9-7-16)12-29-25(19)26(33)24(21)27(31)34/h2-9,11-13,15,33-34H,10,14H2,1H3
InChIKeyKWYUVULDQCKJDS-UHFFFAOYSA-N
XLogP5.27
TPSA76.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.49
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(1H-benzimidazol-1-ylmethyl)-8-quinolinol
CID 878890
5-[(6-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145972499
5-[(5-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145975872
5-[(4-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976969
5-[(7-Fluoroindol-1-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145966841
5-[(6-Chloropurin-9-yl)methyl]-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145967409
5-(Benzotriazol-1-ylmethyl)-7-(pyrrolidin-1-ylmethyl)quinolin-8-ol
CID 145976771
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-[(5,6-Dimethylbenzimidazol-1-yl)methyl]quinolin-8-ol
CID 155543535
3-[(4-fluorophenyl)methyl]-9-hydroxy-5-(imidazol-1-ylmethyl)-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623305
5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-9-hydroxy-7-methyl-6H-pyrrolo[3,4-g]quinolin-8-one
CID 42623308

Frequently Asked Questions

What is the IUPAC name of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The IUPAC name of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol (CID 90722946) is 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol.
What is the SMILES notation for 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The canonical SMILES for 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol is Cn1cc2c(Cn3cnc4ccccc43)c3cc(Cc4ccc(F)cc4)cnc3c(O)c2c1O.
What is the InChIKey of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
The InChIKey is KWYUVULDQCKJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN4O2/c1-31-13-21-20(14-32-15-30-22-4-2-3-5-23(22)32)19-11-17(10-16-6-8-18(28)9-7-16)12-29-25(19)26(33)24(21)27(31)34/h2-9,11-13,15,33-34H,10,14H2,1H3.
What are the key properties of 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol?
5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol has a molecular weight of 452.49 g/mol, XLogP of 5.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzimidazol-1-ylmethyl)-3-[(4-fluorophenyl)methyl]-7-methylpyrrolo[3,4-g]quinoline-8,9-diol is sourced from PubChem (CID 90722946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).