4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid

C33H36N6O3 — CID 129245091

IUPAC4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
SMILESO=C(NCCc1ccccn1)c1ccc2nc(N3CCC(C4CCN(C(=O)O)CC4)CC3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C33H36N6O3/c40-32(35-17-11-27-8-4-5-16-34-27)26-9-10-28-29(22-26)36-30(25-6-2-1-3-7-25)31(37-28)38-18-12-23(13-19-38)24-14-20-39(21-15-24)33(41)42/h1-10,16,22-24H,11-15,17-21H2,(H,35,40)(H,41,42)
InChIKeyVKWKYSDNKPMSIY-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.27
Rot. Bonds7

About 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid

4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid (PubChem CID 129245091) has the molecular formula C33H36N6O3 and a molecular weight of 564.69 g/mol. Its IUPAC name is 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
PubChem CID129245091
Molecular FormulaC33H36N6O3
Molecular Weight564.69 g/mol
Exact Mass564.28
IUPAC Name4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid
SMILESO=C(NCCc1ccccn1)c1ccc2nc(N3CCC(C4CCN(C(=O)O)CC4)CC3)c(-c3ccccc3)nc2c1
InChIInChI=1S/C33H36N6O3/c40-32(35-17-11-27-8-4-5-16-34-27)26-9-10-28-29(22-26)36-30(25-6-2-1-3-7-25)31(37-28)38-18-12-23(13-19-38)24-14-20-39(21-15-24)33(41)42/h1-10,16,22-24H,11-15,17-21H2,(H,35,40)(H,41,42)
InChIKeyVKWKYSDNKPMSIY-UHFFFAOYSA-N
XLogP5.27
TPSA111.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

butyl 4-[1-[6-(3-imidazol-1-ylpropylcarbamoyl)-3-phenylquinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylate
CID 129258502
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
N-(3-imidazol-1-ylpropyl)-3-phenyl-2-(4-piperazin-1-ylpiperidin-1-yl)quinoxaline-6-carboxamide
CID 118463654
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)-N-(2-pyridin-2-ylethyl)benzamide
CID 167911836
N-(2-pyridin-2-ylethyl)-1H-indole-6-carboxamide
CID 22139228
6-bromo-3-methyl-2-phenyl-N-(2-pyridin-2-ylethyl)quinoline-4-carboxamide
CID 162644141
3-(4-fluorophenyl)-2-(4-morpholin-4-ylpiperidin-1-yl)-N-(2-pyridin-3-yloxyethyl)quinoxaline-6-carboxamide
CID 118463676
3-amino-N-(2-pyridin-2-ylethyl)benzamide
CID 24704285
methyl 3-(4-methylpiperazin-1-yl)-2-phenylquinoxaline-6-carboxylate
CID 67041699
N-ethyl-2,3-diphenylquinoxaline-6-carboxamide
CID 5261756

Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid (CID 129245091) is 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid is O=C(NCCc1ccccn1)c1ccc2nc(N3CCC(C4CCN(C(=O)O)CC4)CC3)c(-c3ccccc3)nc2c1.
What is the InChIKey of 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?
The InChIKey is VKWKYSDNKPMSIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36N6O3/c40-32(35-17-11-27-8-4-5-16-34-27)26-9-10-28-29(22-26)36-30(25-6-2-1-3-7-25)31(37-28)38-18-12-23(13-19-38)24-14-20-39(21-15-24)33(41)42/h1-10,16,22-24H,11-15,17-21H2,(H,35,40)(H,41,42).
What are the key properties of 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid?
4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid has a molecular weight of 564.69 g/mol, XLogP of 5.27, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-phenyl-6-(2-pyridin-2-ylethylcarbamoyl)quinoxalin-2-yl]piperidin-4-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 129245091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).