N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

C36H36N6O — CID 91550142

IUPACN-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(N5CN(C)c6ccccc65)CC4)cc3)nc2c1
InChIInChI=1S/C36H36N6O/c1-37-36(43)28-16-17-30-31(22-28)39-35(34(38-30)26-8-4-3-5-9-26)27-14-12-25(13-15-27)23-41-20-18-29(19-21-41)42-24-40(2)32-10-6-7-11-33(32)42/h3-17,22,29H,18-21,23-24H2,1-2H3,(H,37,43)
InChIKeyAZWXTWLLHJIXPE-UHFFFAOYSA-N
MW568.73 g/mol
LogP6.20
Rot. Bonds6

About N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide

N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (PubChem CID 91550142) has the molecular formula C36H36N6O and a molecular weight of 568.73 g/mol. Its IUPAC name is N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
PubChem CID91550142
Molecular FormulaC36H36N6O
Molecular Weight568.73 g/mol
Exact Mass568.30
IUPAC NameN-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(N5CN(C)c6ccccc65)CC4)cc3)nc2c1
InChIInChI=1S/C36H36N6O/c1-37-36(43)28-16-17-30-31(22-28)39-35(34(38-30)26-8-4-3-5-9-26)27-14-12-25(13-15-27)23-41-20-18-29(19-21-41)42-24-40(2)32-10-6-7-11-33(32)42/h3-17,22,29H,18-21,23-24H2,1-2H3,(H,37,43)
InChIKeyAZWXTWLLHJIXPE-UHFFFAOYSA-N
XLogP6.20
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.73
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Borussertib
CID 122668091
1-(1-{[4-(3-phenylquinoxalin-2-yl)phenyl]methyl}piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
CID 9871034
3-(4-((4-(2-Oxo-2,3-dihydro-1H-benzo[D]imidazol-1-YL)piperidin-1-YL)methyl)phenyl)-2-phenylquinoxaline-6-carboxylic acid
CID 10196532
2-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxylic acid
CID 21103197
7,9-dimethyl-11-(4-methylphenyl)-6-propylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014915
6-butyl-7,9-dimethyl-11-(4-methylphenyl)pyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5014916
2,3-Diphenyl-6-(1-piperidinylcarbonyl)quinoxaline
CID 1230006
2,3-diphenyl-N-propylquinoxaline-6-carboxamide
CID 3107662
2,3-Diphenylquinoxalin-6-yl 4-methylpiperidyl ketone
CID 3107670
n-[2-(Diethylamino)ethyl]-2-(4-{[4-(2-oxo-2,3-dihydro-1h-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-3-phenylquinoxaline-6-carboxamide
CID 10055074
Merck-22-6
CID 10240275
8-methyl-N-[3-[methyl-[3-[(8-methylphenazine-1-carbonyl)amino]propyl]amino]propyl]phenazine-1-carboxamide
CID 10531397

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (CID 91550142) is N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is CNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCC(N5CN(C)c6ccccc65)CC4)cc3)nc2c1.
What is the InChIKey of N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The InChIKey is AZWXTWLLHJIXPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N6O/c1-37-36(43)28-16-17-30-31(22-28)39-35(34(38-30)26-8-4-3-5-9-26)27-14-12-25(13-15-27)23-41-20-18-29(19-21-41)42-24-40(2)32-10-6-7-11-33(32)42/h3-17,22,29H,18-21,23-24H2,1-2H3,(H,37,43).
What are the key properties of N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide has a molecular weight of 568.73 g/mol, XLogP of 6.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[4-[[4-(3-methyl-2H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 91550142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).