5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid

C31H36FN5O3 — CID 129210359

IUPAC5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
SMILESCC/C=C(\C=C/CF)c1nc2ccc(C(=O)N3CCN(c4ccncc4C)CC3)cc2nc1CCCCC(=O)O
InChIInChI=1S/C31H36FN5O3/c1-3-7-23(8-6-14-32)30-26(9-4-5-10-29(38)39)34-27-20-24(11-12-25(27)35-30)31(40)37-18-16-36(17-19-37)28-13-15-33-21-22(28)2/h6-8,11-13,15,20-21H,3-5,9-10,14,16-19H2,1-2H3,(H,38,39)/b8-6-,23-7+
InChIKeyMCZLGMNCPWQZIM-ZMLMWLEOSA-N
MW545.66 g/mol
LogP5.41
Rot. Bonds11

About 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid

5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 129210359) has the molecular formula C31H36FN5O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
PubChem CID129210359
Molecular FormulaC31H36FN5O3
Molecular Weight545.66 g/mol
Exact Mass545.28
IUPAC Name5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
SMILESCC/C=C(\C=C/CF)c1nc2ccc(C(=O)N3CCN(c4ccncc4C)CC3)cc2nc1CCCCC(=O)O
InChIInChI=1S/C31H36FN5O3/c1-3-7-23(8-6-14-32)30-26(9-4-5-10-29(38)39)34-27-20-24(11-12-25(27)35-30)31(40)37-18-16-36(17-19-37)28-13-15-33-21-22(28)2/h6-8,11-13,15,20-21H,3-5,9-10,14,16-19H2,1-2H3,(H,38,39)/b8-6-,23-7+
InChIKeyMCZLGMNCPWQZIM-ZMLMWLEOSA-N
XLogP5.41
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

5-[6-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]-2-phenylquinolin-3-yl]pentanoic acid
CID 57410664
5-[3-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-7-(4-pyrazin-2-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 129210485
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
5-[3-(4-methylphenyl)-7-(4-pyrazol-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 123825610
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(3-pyrazol-1-ylphenyl)methanone
CID 50969950
4-[2-[4-(naphthalene-2-carbonyl)piperazin-1-yl]phenyl]butanoic acid
CID 22399182
(2,3-dimethylquinoxalin-6-yl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 108533154
[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]-(2-pyridin-4-ylpyrimidin-5-yl)methanone
CID 70752019
5-[3-(4-chlorophenyl)-7-[4-(4-methoxy-3-methylcyclohexa-1,5-dien-1-yl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid
CID 123222304
[4-(3-methyl-4-pyridinyl)piperazin-1-yl]-(2-phenylphenyl)methanone
CID 91767375
1-[4-(2,3-dimethylquinoxaline-6-carbonyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 48866719
[3-(1,3-dihydroisoindol-2-yl)phenyl]-[4-(3-methyl-4-pyridinyl)-1,4-diazepan-1-yl]methanone;formic acid
CID 154915059

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid (CID 129210359) is 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid is CC/C=C(\C=C/CF)c1nc2ccc(C(=O)N3CCN(c4ccncc4C)CC3)cc2nc1CCCCC(=O)O.
What is the InChIKey of 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is MCZLGMNCPWQZIM-ZMLMWLEOSA-N. The full InChI is InChI=1S/C31H36FN5O3/c1-3-7-23(8-6-14-32)30-26(9-4-5-10-29(38)39)34-27-20-24(11-12-25(27)35-30)31(40)37-18-16-36(17-19-37)28-13-15-33-21-22(28)2/h6-8,11-13,15,20-21H,3-5,9-10,14,16-19H2,1-2H3,(H,38,39)/b8-6-,23-7+.
What are the key properties of 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid?
5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 545.66 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(2Z,4E)-1-fluorohepta-2,4-dien-4-yl]-7-[4-(3-methyl-4-pyridinyl)piperazine-1-carbonyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).