6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline

C29H31FN4O — CID 123136782

IUPAC6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
SMILESCc1cc(-c2ncccc2-c2ccc3nccc(OCCCN4CCN(C)CC4)c3c2)ccc1F
InChIInChI=1S/C29H31FN4O/c1-21-19-23(6-8-26(21)30)29-24(5-3-11-32-29)22-7-9-27-25(20-22)28(10-12-31-27)35-18-4-13-34-16-14-33(2)15-17-34/h3,5-12,19-20H,4,13-18H2,1-2H3
InChIKeyTUJFCXBKILUESG-UHFFFAOYSA-N
MW470.59 g/mol
LogP5.43
Rot. Bonds7

About 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline

6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline (PubChem CID 123136782) has the molecular formula C29H31FN4O and a molecular weight of 470.59 g/mol. Its IUPAC name is 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline.

Molecular Properties

Compound Name6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
PubChem CID123136782
Molecular FormulaC29H31FN4O
Molecular Weight470.59 g/mol
Exact Mass470.25
IUPAC Name6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline
SMILESCc1cc(-c2ncccc2-c2ccc3nccc(OCCCN4CCN(C)CC4)c3c2)ccc1F
InChIInChI=1S/C29H31FN4O/c1-21-19-23(6-8-26(21)30)29-24(5-3-11-32-29)22-7-9-27-25(20-22)28(10-12-31-27)35-18-4-13-34-16-14-33(2)15-17-34/h3,5-12,19-20H,4,13-18H2,1-2H3
InChIKeyTUJFCXBKILUESG-UHFFFAOYSA-N
XLogP5.43
TPSA41.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.59
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline with MolForge

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Related Compounds

Azd-1390
CID 126689157
5-Fluoro-8-(4-(4-(6-methoxyquinolin-8-yl)piperazin-1-yl)piperidin-1-yl)Quinoline
CID 12004142
SB 714786
CID 10287730
3-Benzyl-4-[3-(4-methoxyphenoxy)phenyl]-8-(trifluoromethyl)quinoline
CID 44472991
2-Methyl-5-[2-[4-[[3-(1-methylpiperidin-4-yl)phenyl]methyl]piperidin-1-yl]ethoxy]quinoline
CID 9957376
2-Methyl-5-(2-{4-[3-pyridin-4-ylbenzyl]piperidin-1-yl}ethoxy)quinoline
CID 10288132
7-Chloro-3-(3,5-dimethylphenyl)-4-{2-[(2R)-piperidin-2-yl]ethoxy}-6-(pyridin-4-yl)quinoline
CID 24953027
7-Chloro-3-(3,5-dimethylphenyl)-6-(6-fluoropyridin-3-yl)-4-[2-(piperidin-2-yl)ethoxy]quinoline
CID 24953029
7-Chloro-3-(3,5-dimethylphenyl)-6-(6-methoxypyridin-3-yl)-4-{2-[(2r)-piperidin-2-yl]ethoxy}quinoline
CID 52936723
7-Chloro-6-(6-chloropyridin-3-yl)-3-(3,5-dimethylphenyl)-4-{2-[(2r)-piperidin-2-yl]ethoxy}quinoline
CID 52936724
[(4-{2-[(2R)-Piperidin-2-yl]ethoxy}quinoline-3,6-diyl)dibenzene-3,1-diyl]dimethanol
CID 52936831
8-[4-[2-[4-[3-(Azepan-1-yl)propoxy]phenyl]ethyl]piperazin-1-yl]quinoline
CID 57780008

Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline?
The IUPAC name of 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline (CID 123136782) is 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline.
What is the SMILES notation for 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline?
The canonical SMILES for 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline is Cc1cc(-c2ncccc2-c2ccc3nccc(OCCCN4CCN(C)CC4)c3c2)ccc1F.
What is the InChIKey of 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline?
The InChIKey is TUJFCXBKILUESG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O/c1-21-19-23(6-8-26(21)30)29-24(5-3-11-32-29)22-7-9-27-25(20-22)28(10-12-31-27)35-18-4-13-34-16-14-33(2)15-17-34/h3,5-12,19-20H,4,13-18H2,1-2H3.
What are the key properties of 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline?
6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline has a molecular weight of 470.59 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-4-[3-(4-methylpiperazin-1-yl)propoxy]quinoline is sourced from PubChem (CID 123136782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).