(3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

C28H29N5O2 — CID 92740906

IUPAC(3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCN(C)c1ccc(CN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H29N5O2/c1-28(27(35)29-17-20-9-5-4-6-10-20)19-32-24-12-8-7-11-23(24)30-25(32)26(34)33(28)18-21-13-15-22(16-14-21)31(2)3/h4-16H,17-19H2,1-3H3,(H,29,35)/t28-/m0/s1
InChIKeyMCJLYCZHNLNNAJ-NDEPHWFRSA-N
MW467.57 g/mol
LogP3.83
Rot. Bonds6

About (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide

(3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740906) has the molecular formula C28H29N5O2 and a molecular weight of 467.57 g/mol. Its IUPAC name is (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740906
Molecular FormulaC28H29N5O2
Molecular Weight467.57 g/mol
Exact Mass467.23
IUPAC Name(3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCN(C)c1ccc(CN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C28H29N5O2/c1-28(27(35)29-17-20-9-5-4-6-10-20)19-32-24-12-8-7-11-23(24)30-25(32)26(34)33(28)18-21-13-15-22(16-14-21)31(2)3/h4-16H,17-19H2,1-3H3,(H,29,35)/t28-/m0/s1
InChIKeyMCJLYCZHNLNNAJ-NDEPHWFRSA-N
XLogP3.83
TPSA70.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.57
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740906) is (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CN(C)c1ccc(CN2C(=O)c3nc4ccccc4n3C[C@@]2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is MCJLYCZHNLNNAJ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H29N5O2/c1-28(27(35)29-17-20-9-5-4-6-10-20)19-32-24-12-8-7-11-23(24)30-25(32)26(34)33(28)18-21-13-15-22(16-14-21)31(2)3/h4-16H,17-19H2,1-3H3,(H,29,35)/t28-/m0/s1.
What are the key properties of (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 467.57 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-benzyl-2-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).