2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

C26H27FN4O3 — CID 90690701

IUPAC2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c3cc(Cc4ccc(F)cc4)cnc3c(O)c3c(O)n(C)cc23)CC1
InChIInChI=1S/C26H27FN4O3/c1-29-7-9-31(10-8-29)22(32)13-19-20-12-17(11-16-3-5-18(27)6-4-16)14-28-24(20)25(33)23-21(19)15-30(2)26(23)34/h3-6,12,14-15,33-34H,7-11,13H2,1-2H3
InChIKeyWLVAEEUNFQZPMO-UHFFFAOYSA-N
MW462.53 g/mol
LogP3.18
Rot. Bonds4

About 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone

2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 90690701) has the molecular formula C26H27FN4O3 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID90690701
Molecular FormulaC26H27FN4O3
Molecular Weight462.53 g/mol
Exact Mass462.21
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)Cc2c3cc(Cc4ccc(F)cc4)cnc3c(O)c3c(O)n(C)cc23)CC1
InChIInChI=1S/C26H27FN4O3/c1-29-7-9-31(10-8-29)22(32)13-19-20-12-17(11-16-3-5-18(27)6-4-16)14-28-24(20)25(33)23-21(19)15-30(2)26(23)34/h3-6,12,14-15,33-34H,7-11,13H2,1-2H3
InChIKeyWLVAEEUNFQZPMO-UHFFFAOYSA-N
XLogP3.18
TPSA81.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,6-difluorophenyl)-7-(4-fluorobenzyl)-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8(7H)-one
CID 10409865
7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-N-(2-pyridylmethyl)-6H-pyrrolo[3,4-g]quinoline-5-carboxamide
CID 11744059
7-(4-Fluorobenzyl)-9-hydroxy-5-(morpholine-4-carbonyl)-6,7-dihydropyrrolo[3,4-g]quinolin-8-one
CID 15984047
7-[(4-fluorophenyl)methyl]-9-hydroxy-6H-pyrrolo[3,4-g]quinolin-8-one
CID 16072870
N'-[7-[(4-fluorophenyl)methyl]-9-hydroxy-8-oxo-6H-pyrrolo[3,4-g]quinolin-5-yl]-N,N,N'-trimethyl-oxamide
CID 44446373
2-(4-fluorophenyl)-N-[[8-hydroxy-7-(pyrrolidin-1-ylmethyl)quinolin-5-yl]methyl]acetamide
CID 145977543
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-(piperidine-1-carbonyl)-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10002153
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-[(E)-2-phenylethenyl]pyrrolo[3,4-g]quinoline-6,8-dione
CID 10002452
7-(4-fluoro-benzyl)-9-hydroxy-8-oxo-7,8-dihydro-6H-pyrrolo[3,4-g]quinoline-5-carboxylic acid dimethylamide
CID 10022606
7-(4-Fluoro-benzyl)-5-(2-methoxy-pyridin-3-yl)-9-hydroxy-6,7-dihydro-pyrrolo[3,4-g]quinolin-8-one
CID 10024854
7-[(4-fluorophenyl)methyl]-9-hydroxy-5-[(E)-2-phenylethenyl]-6H-pyrrolo[3,4-g]quinolin-8-one
CID 10070127
5-Ethyl-7-[(4-fluorophenyl)methyl]-9-hydroxypyrrolo[3,4-g]quinoline-6,8-dione
CID 10315851

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone (CID 90690701) is 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)Cc2c3cc(Cc4ccc(F)cc4)cnc3c(O)c3c(O)n(C)cc23)CC1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is WLVAEEUNFQZPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3/c1-29-7-9-31(10-8-29)22(32)13-19-20-12-17(11-16-3-5-18(27)6-4-16)14-28-24(20)25(33)23-21(19)15-30(2)26(23)34/h3-6,12,14-15,33-34H,7-11,13H2,1-2H3.
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone?
2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 462.53 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-8,9-dihydroxy-7-methylpyrrolo[3,4-g]quinolin-5-yl]-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 90690701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).