3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid

C31H30N6O2 — CID 142817345

IUPAC3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
SMILESNCc1cn(C2CCN(Cc3ccc(-c4nc5cc(C(=O)O)ccc5nc4-c4ccccc4)cc3)CC2)cn1
InChIInChI=1S/C31H30N6O2/c32-17-25-19-37(20-33-25)26-12-14-36(15-13-26)18-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)34-27-11-10-24(31(38)39)16-28(27)35-30/h1-11,16,19-20,26H,12-15,17-18,32H2,(H,38,39)
InChIKeyBYMBDRFAENCPNG-UHFFFAOYSA-N
MW518.62 g/mol
LogP5.15
Rot. Bonds7

About 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid

3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid (PubChem CID 142817345) has the molecular formula C31H30N6O2 and a molecular weight of 518.62 g/mol. Its IUPAC name is 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid.

Molecular Properties

Compound Name3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
PubChem CID142817345
Molecular FormulaC31H30N6O2
Molecular Weight518.62 g/mol
Exact Mass518.24
IUPAC Name3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
SMILESNCc1cn(C2CCN(Cc3ccc(-c4nc5cc(C(=O)O)ccc5nc4-c4ccccc4)cc3)CC2)cn1
InChIInChI=1S/C31H30N6O2/c32-17-25-19-37(20-33-25)26-12-14-36(15-13-26)18-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)34-27-11-10-24(31(38)39)16-28(27)35-30/h1-11,16,19-20,26H,12-15,17-18,32H2,(H,38,39)
InChIKeyBYMBDRFAENCPNG-UHFFFAOYSA-N
XLogP5.15
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.62
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid with MolForge

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Related Compounds

2-phenyl-3-[4-[[3-(1,3-thiazole-5-carbonylamino)pyrrolidin-1-yl]methyl]phenyl]quinoxaline-6-carboxylic acid
CID 21103138
N-[2-(diethylamino)ethyl]-3-[4-[[4-(2-methylbenzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 21103178
3-(4-methylphenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 90115939
3-[4-[[4-(5-amino-1,3-dimethylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid
CID 58663923
5-[1-(1-benzylpiperidin-4-yl)imidazol-4-yl]-2-phenylpyrimidine
CID 67361175
3-[4-[(4-indol-1-ylpiperidin-1-yl)methyl]phenyl]-6-(2-methyltetrazol-5-yl)-2-phenylquinoxaline
CID 21103139
N-(3-imidazol-1-ylpropyl)-3-[4-[[4-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
CID 58864932
2-[[4-(4-phenylimidazol-1-yl)piperidin-1-yl]methyl]pyrimidine
CID 141298121
2-phenyl-3-(4-pyrimidin-2-ylpiperazin-1-yl)quinoxaline-6-carboxylic acid
CID 50992112
3-[1-[[4-[7-(1-methyltetrazol-5-yl)-3-phenylquinoxalin-2-yl]phenyl]methyl]piperidin-4-yl]-1H-benzimidazol-2-one
CID 21103118
2-phenyl-3-[4-[(4-pyridin-2-ylpiperazin-1-yl)methyl]phenyl]quinoxaline
CID 10127621
3-[1-[[4-(8-methyl-3-phenylquinoxalin-2-yl)phenyl]methyl]piperidin-4-yl]-5-phenyl-1H-imidazol-2-one;2,2,2-trifluoroacetic acid
CID 56588053

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?
The IUPAC name of 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid (CID 142817345) is 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid.
What is the SMILES notation for 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?
The canonical SMILES for 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid is NCc1cn(C2CCN(Cc3ccc(-c4nc5cc(C(=O)O)ccc5nc4-c4ccccc4)cc3)CC2)cn1.
What is the InChIKey of 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?
The InChIKey is BYMBDRFAENCPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N6O2/c32-17-25-19-37(20-33-25)26-12-14-36(15-13-26)18-21-6-8-23(9-7-21)30-29(22-4-2-1-3-5-22)34-27-11-10-24(31(38)39)16-28(27)35-30/h1-11,16,19-20,26H,12-15,17-18,32H2,(H,38,39).
What are the key properties of 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid?
3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid has a molecular weight of 518.62 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[4-(aminomethyl)imidazol-1-yl]piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxylic acid is sourced from PubChem (CID 142817345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).