2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

C43H36ClN11O2 — CID 160963823

IUPAC2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESN#Cc1nc2ccc(C(=O)NCCCn3ccnc3)cc2nc1-c1ccccc1.O=C(NCCCn1ccnc1)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1
InChIInChI=1S/C22H18N6O.C21H18ClN5O/c23-14-20-21(16-5-2-1-3-6-16)27-19-13-17(7-8-18(19)26-20)22(29)25-9-4-11-28-12-10-24-15-28;22-20-19(15-5-2-1-3-6-15)25-18-13-16(7-8-17(18)26-20)21(28)24-9-4-11-27-12-10-23-14-27/h1-3,5-8,10,12-13,15H,4,9,11H2,(H,25,29);1-3,5-8,10,12-14H,4,9,11H2,(H,24,28)
InChIKeySXIWIDIMGOMNSE-UHFFFAOYSA-N
MW774.29 g/mol
LogP7.15
Rot. Bonds12

About 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide

2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (PubChem CID 160963823) has the molecular formula C43H36ClN11O2 and a molecular weight of 774.29 g/mol. Its IUPAC name is 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound Name2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
PubChem CID160963823
Molecular FormulaC43H36ClN11O2
Molecular Weight774.29 g/mol
Exact Mass773.27
IUPAC Name2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
SMILESN#Cc1nc2ccc(C(=O)NCCCn3ccnc3)cc2nc1-c1ccccc1.O=C(NCCCn1ccnc1)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1
InChIInChI=1S/C22H18N6O.C21H18ClN5O/c23-14-20-21(16-5-2-1-3-6-16)27-19-13-17(7-8-18(19)26-20)22(29)25-9-4-11-28-12-10-24-15-28;22-20-19(15-5-2-1-3-6-15)25-18-13-16(7-8-17(18)26-20)21(28)24-9-4-11-27-12-10-23-14-27/h1-3,5-8,10,12-13,15H,4,9,11H2,(H,25,29);1-3,5-8,10,12-14H,4,9,11H2,(H,24,28)
InChIKeySXIWIDIMGOMNSE-UHFFFAOYSA-N
XLogP7.15
TPSA169.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500774.29
LogP ≤ 57.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide with MolForge

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Related Compounds

2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
CID 129258516
3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
CID 118463507
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
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-(3-morpholin-4-ylpyrrolidin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 118463624

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The IUPAC name of 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide (CID 160963823) is 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The canonical SMILES for 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is N#Cc1nc2ccc(C(=O)NCCCn3ccnc3)cc2nc1-c1ccccc1.O=C(NCCCn1ccnc1)c1ccc2nc(Cl)c(-c3ccccc3)nc2c1.
What is the InChIKey of 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
The InChIKey is SXIWIDIMGOMNSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N6O.C21H18ClN5O/c23-14-20-21(16-5-2-1-3-6-16)27-19-13-17(7-8-18(19)26-20)22(29)25-9-4-11-28-12-10-24-15-28;22-20-19(15-5-2-1-3-6-15)25-18-13-16(7-8-17(18)26-20)21(28)24-9-4-11-27-12-10-23-14-27/h1-3,5-8,10,12-13,15H,4,9,11H2,(H,25,29);1-3,5-8,10,12-14H,4,9,11H2,(H,24,28).
What are the key properties of 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide?
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide has a molecular weight of 774.29 g/mol, XLogP of 7.15, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 160963823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).