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

C27H26N4O3 — CID 92740878

IUPAC(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C27H26N4O3/c1-27(26(33)28-16-19-10-4-3-5-11-19)18-30-22-14-8-7-13-21(22)29-24(30)25(32)31(27)17-20-12-6-9-15-23(20)34-2/h3-15H,16-18H2,1-2H3,(H,28,33)/t27-/m0/s1
InChIKeyCNEPKXJONAWEAF-MHZLTWQESA-N
MW454.53 g/mol
LogP3.78
Rot. Bonds6

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

(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740878) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740878
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C27H26N4O3/c1-27(26(33)28-16-19-10-4-3-5-11-19)18-30-22-14-8-7-13-21(22)29-24(30)25(32)31(27)17-20-12-6-9-15-23(20)34-2/h3-15H,16-18H2,1-2H3,(H,28,33)/t27-/m0/s1
InChIKeyCNEPKXJONAWEAF-MHZLTWQESA-N
XLogP3.78
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-[[4-(dimethylamino)phenyl]methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740906
(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 98749253
(3R)-N,2-bis[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740147
N-benzyl-3-methyl-1-oxo-2-(2-thiophen-2-ylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274174
(3S)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98225429
(3R)-N-benzyl-2-[(5-bromo-2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 98225428
N-benzyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-2-phenyl-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 46272682
N-benzyl-3-methyl-1-oxo-2-(4-propan-2-ylphenyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757221
(6R)-N-benzyl-2-tert-butyl-5-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-7H-pyrazolo[1,5-a]pyrazine-6-carboxamide
CID 92740959
2-[(2-chlorophenyl)methyl]-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 46273206
(3S)-N-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-2-(pyridin-2-ylmethyl)-4H-pyrazino[1,2-a]indole-3-carboxamide
CID 92740190

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740878) is (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is COc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@@]1(C)C(=O)NCc1ccccc1.
What is the InChIKey of (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is CNEPKXJONAWEAF-MHZLTWQESA-N. The full InChI is InChI=1S/C27H26N4O3/c1-27(26(33)28-16-19-10-4-3-5-11-19)18-30-22-14-8-7-13-21(22)29-24(30)25(32)31(27)17-20-12-6-9-15-23(20)34-2/h3-15H,16-18H2,1-2H3,(H,28,33)/t27-/m0/s1.
What are the key properties of (3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3S)-N-benzyl-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 454.53 g/mol, XLogP of 3.78, 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-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).