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

C40H43N7O2 — CID 90703577

IUPACN-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCCCC4n4c(=O)[nH]c5ccccc54)cc3)nc2c1
InChIInChI=1S/C40H43N7O2/c1-3-45(4-2)25-23-41-39(48)31-21-22-32-34(26-31)43-38(37(42-32)29-12-6-5-7-13-29)30-19-17-28(18-20-30)27-46-24-11-10-16-36(46)47-35-15-9-8-14-33(35)44-40(47)49/h5-9,12-15,17-22,26,36H,3-4,10-11,16,23-25,27H2,1-2H3,(H,41,48)(H,44,49)
InChIKeyDJATZJJPFAGZID-UHFFFAOYSA-N
MW653.83 g/mol
LogP6.86
Rot. Bonds11

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

N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (PubChem CID 90703577) has the molecular formula C40H43N7O2 and a molecular weight of 653.83 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
PubChem CID90703577
Molecular FormulaC40H43N7O2
Molecular Weight653.83 g/mol
Exact Mass653.35
IUPAC NameN-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide
SMILESCCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCCCC4n4c(=O)[nH]c5ccccc54)cc3)nc2c1
InChIInChI=1S/C40H43N7O2/c1-3-45(4-2)25-23-41-39(48)31-21-22-32-34(26-31)43-38(37(42-32)29-12-6-5-7-13-29)30-19-17-28(18-20-30)27-46-24-11-10-16-36(46)47-35-15-9-8-14-33(35)44-40(47)49/h5-9,12-15,17-22,26,36H,3-4,10-11,16,23-25,27H2,1-2H3,(H,41,48)(H,44,49)
InChIKeyDJATZJJPFAGZID-UHFFFAOYSA-N
XLogP6.86
TPSA99.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.83
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Borussertib
CID 122668091
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
9-methyl-N-[3-[methyl-[3-[(9-methylphenazine-1-carbonyl)amino]propyl]amino]propyl]phenazine-1-carboxamide
CID 10054059
N-[2-[2-[2-[(6,9-dimethylphenazine-1-carbonyl)amino]ethylamino]ethylamino]ethyl]-6,9-dimethylphenazine-1-carboxamide
CID 10371603
N-[4-[[(10R)-2-oxo-3-propyl-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-10-yl]-propylamino]butyl]-1H-indole-2-carboxamide
CID 137653034
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
7,9-dimethyl-11-(3-methylphenyl)-6-propylpyrimido[4',5':3,4]pyrrolo[1,2-a]quinoxaline-8,10(7H,9H)-dione
CID 5015183
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

Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide (CID 90703577) is N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is CCN(CC)CCNC(=O)c1ccc2nc(-c3ccccc3)c(-c3ccc(CN4CCCCC4n4c(=O)[nH]c5ccccc54)cc3)nc2c1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
The InChIKey is DJATZJJPFAGZID-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43N7O2/c1-3-45(4-2)25-23-41-39(48)31-21-22-32-34(26-31)43-38(37(42-32)29-12-6-5-7-13-29)30-19-17-28(18-20-30)27-46-24-11-10-16-36(46)47-35-15-9-8-14-33(35)44-40(47)49/h5-9,12-15,17-22,26,36H,3-4,10-11,16,23-25,27H2,1-2H3,(H,41,48)(H,44,49).
What are the key properties of N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide?
N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide has a molecular weight of 653.83 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-3-[4-[[2-(2-oxo-3H-benzimidazol-1-yl)piperidin-1-yl]methyl]phenyl]-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 90703577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).