N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide

C27H28N6O — CID 118463507

IUPACN-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
SMILESCN1CC=C(c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H28N6O/c1-32-15-10-21(11-16-32)26-25(20-6-3-2-4-7-20)30-23-9-8-22(18-24(23)31-26)27(34)29-12-5-14-33-17-13-28-19-33/h2-4,6-10,13,17-19H,5,11-12,14-16H2,1H3,(H,29,34)
InChIKeyZIJROHSYZKMSDT-UHFFFAOYSA-N
MW452.56 g/mol
LogP4.03
Rot. Bonds7

About N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide

N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide (PubChem CID 118463507) has the molecular formula C27H28N6O and a molecular weight of 452.56 g/mol. Its IUPAC name is N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
PubChem CID118463507
Molecular FormulaC27H28N6O
Molecular Weight452.56 g/mol
Exact Mass452.23
IUPAC NameN-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide
SMILESCN1CC=C(c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)CC1
InChIInChI=1S/C27H28N6O/c1-32-15-10-21(11-16-32)26-25(20-6-3-2-4-7-20)30-23-9-8-22(18-24(23)31-26)27(34)29-12-5-14-33-17-13-28-19-33/h2-4,6-10,13,17-19H,5,11-12,14-16H2,1H3,(H,29,34)
InChIKeyZIJROHSYZKMSDT-UHFFFAOYSA-N
XLogP4.03
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-dimethoxyphenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463545
2-(4-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463623
N-(3-imidazol-1-ylpropyl)-2-phenoxy-3-phenylquinoxaline-6-carboxamide
CID 118454046
2-(2-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463490
3-(3-cyanophenyl)-N-(3-imidazol-1-ylpropyl)-2-phenylquinoxaline-6-carboxamide
CID 118463951
N-(3-imidazol-1-ylpropyl)-2-(4-methylsulfonylpiperazin-1-yl)-3-phenylquinoxaline-6-carboxamide
CID 129245136
2-(cyclobutylamino)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 118463952
2-chloro-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide;2-cyano-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 160963823
2-(3H-benzimidazol-5-yl)-N-(3-imidazol-1-ylpropyl)-3-phenylquinoxaline-6-carboxamide
CID 123750659
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
3-[3-(3-aminophenyl)phenyl]-2-chloro-N-(3-imidazol-1-ylpropyl)quinoxaline-6-carboxamide
CID 129258516

Frequently Asked Questions

What is the IUPAC name of N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide?
The IUPAC name of N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide (CID 118463507) is N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide.
What is the SMILES notation for N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide?
The canonical SMILES for N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide is CN1CC=C(c2nc3cc(C(=O)NCCCn4ccnc4)ccc3nc2-c2ccccc2)CC1.
What is the InChIKey of N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide?
The InChIKey is ZIJROHSYZKMSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O/c1-32-15-10-21(11-16-32)26-25(20-6-3-2-4-7-20)30-23-9-8-22(18-24(23)31-26)27(34)29-12-5-14-33-17-13-28-19-33/h2-4,6-10,13,17-19H,5,11-12,14-16H2,1H3,(H,29,34).
What are the key properties of N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide?
N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-imidazol-1-ylpropyl)-3-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-2-phenylquinoxaline-6-carboxamide is sourced from PubChem (CID 118463507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).