5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

C26H25N5O3 — CID 129210465

IUPAC5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESNN(Cc1ccccn1)C(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1
InChIInChI=1S/C26H25N5O3/c27-31(17-20-10-6-7-15-28-20)26(34)19-13-14-21-23(16-19)29-22(11-4-5-12-24(32)33)25(30-21)18-8-2-1-3-9-18/h1-3,6-10,13-16H,4-5,11-12,17,27H2,(H,32,33)
InChIKeyMMVYBFMHJXTVJW-UHFFFAOYSA-N
MW455.52 g/mol
LogP4.01
Rot. Bonds9

About 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid

5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (PubChem CID 129210465) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
PubChem CID129210465
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
SMILESNN(Cc1ccccn1)C(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1
InChIInChI=1S/C26H25N5O3/c27-31(17-20-10-6-7-15-28-20)26(34)19-13-14-21-23(16-19)29-22(11-4-5-12-24(32)33)25(30-21)18-8-2-1-3-9-18/h1-3,6-10,13-16H,4-5,11-12,17,27H2,(H,32,33)
InChIKeyMMVYBFMHJXTVJW-UHFFFAOYSA-N
XLogP4.01
TPSA122.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[7-[(6-chloro-2-pyridinyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57411001
5-[3-phenyl-7-(piperidine-1-carbonyl)quinoxalin-2-yl]pentanoic acid
CID 57410871
5-[7-[(4-ethylphenyl)methylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410625
5-[3-phenyl-7-[[(1S)-1-phenylethyl]carbamoyl]quinoxalin-2-yl]pentanoic acid
CID 57410037
5-[7-[2-(4-chlorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 129185295
5-[7-[2-(4-fluorophenyl)ethylcarbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67982176
5-[7-(benzylcarbamoyl)-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57410158
5-[6-[(3S)-3-(4-fluorophenyl)butanoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 162230449
5-[7-[[(1S)-1-(4-fluorophenyl)ethyl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 57410153
5-[7-[[(1R)-4,4-dimethyl-2,3-dihydro-1H-naphthalen-1-yl]carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid
CID 67985071
tert-butyl 5-[3-(4-fluorophenyl)-7-[hydroxymethyl(methyl)carbamoyl]quinoxalin-2-yl]pentanoate;tert-butyl 5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoate;5-[3-(4-fluorophenyl)-7-(methylcarbamoyl)quinoxalin-2-yl]pentanoic acid
CID 162125233
5-[7-[(4-cyanophenyl)methylcarbamoyl]-3-(4-fluorophenyl)quinoxalin-2-yl]pentanoic acid
CID 57411817

Frequently Asked Questions

What is the IUPAC name of 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The IUPAC name of 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid (CID 129210465) is 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The canonical SMILES for 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is NN(Cc1ccccn1)C(=O)c1ccc2nc(-c3ccccc3)c(CCCCC(=O)O)nc2c1.
What is the InChIKey of 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
The InChIKey is MMVYBFMHJXTVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c27-31(17-20-10-6-7-15-28-20)26(34)19-13-14-21-23(16-19)29-22(11-4-5-12-24(32)33)25(30-21)18-8-2-1-3-9-18/h1-3,6-10,13-16H,4-5,11-12,17,27H2,(H,32,33).
What are the key properties of 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid?
5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid has a molecular weight of 455.52 g/mol, XLogP of 4.01, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[amino(pyridin-2-ylmethyl)carbamoyl]-3-phenylquinoxalin-2-yl]pentanoic acid is sourced from PubChem (CID 129210465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).