5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid

C30H35ClN4O2 — CID 129209899

IUPAC5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
SMILESC=C(c1ccc2nc(-c3ccc(Cl)cc3)c(CCCCC(=O)O)nc2c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H35ClN4O2/c1-21(34-18-14-25(15-19-34)35-16-4-5-17-35)23-10-13-26-28(20-23)32-27(6-2-3-7-29(36)37)30(33-26)22-8-11-24(31)12-9-22/h8-13,20,25H,1-7,14-19H2,(H,36,37)
InChIKeyPMOKJWZSKJWMGA-UHFFFAOYSA-N
MW519.09 g/mol
LogP6.28
Rot. Bonds9

About 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid

5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid (PubChem CID 129209899) has the molecular formula C30H35ClN4O2 and a molecular weight of 519.09 g/mol. Its IUPAC name is 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
PubChem CID129209899
Molecular FormulaC30H35ClN4O2
Molecular Weight519.09 g/mol
Exact Mass518.24
IUPAC Name5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid
SMILESC=C(c1ccc2nc(-c3ccc(Cl)cc3)c(CCCCC(=O)O)nc2c1)N1CCC(N2CCCC2)CC1
InChIInChI=1S/C30H35ClN4O2/c1-21(34-18-14-25(15-19-34)35-16-4-5-17-35)23-10-13-26-28(20-23)32-27(6-2-3-7-29(36)37)30(33-26)22-8-11-24(31)12-9-22/h8-13,20,25H,1-7,14-19H2,(H,36,37)
InChIKeyPMOKJWZSKJWMGA-UHFFFAOYSA-N
XLogP6.28
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.09
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
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
5-[7-[(6-chloro-1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 77452115
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[3-(4-chlorophenyl)-7-[(4-fluoro-2-methylphenyl)methylcarbamoyl]quinoxalin-2-yl]pentanoic acid
CID 147316365
5-[3-(4-chlorophenyl)-7-[[7-(trifluoromethyl)-2,3-dihydrochromen-4-ylidene]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 162566772
N-[(1R)-5-chloro-2,3-dihydro-1H-inden-1-yl]-2-(4-chlorophenyl)-3-(5-nitroso-5-oxopentyl)quinoxaline-6-carboxamide
CID 129209881
5-[2-(4-chlorophenyl)-6-(3-phenylazetidine-1-carbonyl)quinolin-3-yl]pentanoic acid
CID 57411508
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071
5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[3-(2-acetylphenyl)-7-(4-cyclohexa-1,5-dien-1-ylpiperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 129210524

Frequently Asked Questions

What is the IUPAC name of 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid (CID 129209899) is 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid is C=C(c1ccc2nc(-c3ccc(Cl)cc3)c(CCCCC(=O)O)nc2c1)N1CCC(N2CCCC2)CC1.
What is the InChIKey of 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid?
The InChIKey is PMOKJWZSKJWMGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN4O2/c1-21(34-18-14-25(15-19-34)35-16-4-5-17-35)23-10-13-26-28(20-23)32-27(6-2-3-7-29(36)37)30(33-26)22-8-11-24(31)12-9-22/h8-13,20,25H,1-7,14-19H2,(H,36,37).
What are the key properties of 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid?
5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid has a molecular weight of 519.09 g/mol, XLogP of 6.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-chlorophenyl)-7-[1-(4-pyrrolidin-1-ylpiperidin-1-yl)ethenyl]quinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129209899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).