(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'}

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Related Compounds

N-benzyl-3-methyl-2-[(3-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757198
(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740878
N-benzyl-3-methyl-1-oxo-2-(2-thiophen-2-ylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274174
(3S)-2-benzyl-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308782
N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757221
N-benzyl-1-[[4-(dimethylamino)phenyl]methyl]-2-methyl-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
CID 46275840
(3R)-N-benzyl-2-[(3-chlorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740250
(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740542
(3S)-N-cyclopentyl-3-methyl-1-oxo-2-(pyridin-3-ylmethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740733
(3R)-N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)phenyl]methyl]-6-(furan-2-yl)-3-methyl-1-oxo-4H-pyrrolo[1,2-a]pyrazine-3-carboxamide
CID 92741606
(3R)-N-benzyl-2-[(4-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92704851
(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-2-[(4-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420263

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).