4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide

C26H32N6O — CID 134154061

IUPAC4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(C)(C)C(=O)N4CCCC4)ccc23)cc1
InChIInChI=1S/C26H32N6O/c1-26(2,25(33)31-12-3-4-13-31)19-9-10-22-20(16-19)30-24-21(29-11-14-32(22)24)15-17-5-7-18(8-6-17)23(27)28/h5-10,16,21,29H,3-4,11-15H2,1-2H3,(H3,27,28)
InChIKeyGWQOWRLVXRXXGY-UHFFFAOYSA-N
MW444.58 g/mol
LogP3.11
Rot. Bonds5

About 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide

4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide (PubChem CID 134154061) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide
PubChem CID134154061
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(C)(C)C(=O)N4CCCC4)ccc23)cc1
InChIInChI=1S/C26H32N6O/c1-26(2,25(33)31-12-3-4-13-31)19-9-10-22-20(16-19)30-24-21(29-11-14-32(22)24)15-17-5-7-18(8-6-17)23(27)28/h5-10,16,21,29H,3-4,11-15H2,1-2H3,(H3,27,28)
InChIKeyGWQOWRLVXRXXGY-UHFFFAOYSA-N
XLogP3.11
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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CID 132016492
Tanogitran
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Benzenecarboximidamide, 4-(((1-methyl-5-(1-(1-pyrrolidinylcarbonyl)cyclopropyl)-1H-benzimidazol-2-yl)methyl)amino)-
CID 9953722
(3S,4S)-3-N-hydroxy-4-N-{4-[(2-methyl-1H-1,3-benzodiazol-1-yl)methyl]benzene}pyrrolidine-3,4-dicarboxamide
CID 10135184
(3S,4S)-3-N-hydroxy-4-N-(4-{[2-(propan-2-yl)-1H-1,3-benzodiazol-1-yl]methyl}benzene)pyrrolidine-3,4-dicarboxamide
CID 10295733
(2S)-N-[1-(1H-1,3-benzodiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 23646599
N-Cyclopentyl-1-(1-isopropyl-5,6-dimethyl-1H-benzo[d]imidazol-2-yl)piperidine-4-carboxamide
CID 67033699
7,8-Dimethyl-4-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-1,3-dihydro-benzo[b][1,4]diazepin-2-one
CID 10453303
N-[(1S)-3-[(1S,5R)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenyl-propyl]cyclobutanecarboxamide
CID 11503459
6-(Benzimidazol-1-yl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217064
2-Pyrrolidinecarboxamide,N-[1,1'-biphenyl]-2-yl-1-[3-(1-methyl-1H-benzimidazol-2-yl)-1-oxopropyl]-,(2S)-
CID 44454877
2,2-dimethyl-1-[4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-4-phenyl-1-piperidyl]propan-1-one
CID 53260398

Frequently Asked Questions

What is the IUPAC name of 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide (CID 134154061) is 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CC2NCCn3c2nc2cc(C(C)(C)C(=O)N4CCCC4)ccc23)cc1.
What is the InChIKey of 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide?
The InChIKey is GWQOWRLVXRXXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-26(2,25(33)31-12-3-4-13-31)19-9-10-22-20(16-19)30-24-21(29-11-14-32(22)24)15-17-5-7-18(8-6-17)23(27)28/h5-10,16,21,29H,3-4,11-15H2,1-2H3,(H3,27,28).
What are the key properties of 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide?
4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide has a molecular weight of 444.58 g/mol, XLogP of 3.11, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[8-(2-methyl-1-oxo-1-pyrrolidin-1-ylpropan-2-yl)-1,2,3,4-tetrahydropyrazino[1,2-a]benzimidazol-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 134154061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).