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

C28H34N4O3 — CID 98749253

IUPAC(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C28H34N4O3/c1-18-10-9-13-21(19(18)2)30-27(34)28(3)17-31-23-14-7-6-12-22(23)29-25(31)26(33)32(28)16-20-11-5-8-15-24(20)35-4/h5-8,11-12,14-15,18-19,21H,9-10,13,16-17H2,1-4H3,(H,30,34)/t18-,19-,21+,28+/m0/s1
InChIKeyKOGGCYAZKRLSJY-BGONWRGUSA-N
MW474.61 g/mol
LogP4.40
Rot. Bonds5

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

(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 98749253) has the molecular formula C28H34N4O3 and a molecular weight of 474.61 g/mol. Its IUPAC name is (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID98749253
Molecular FormulaC28H34N4O3
Molecular Weight474.61 g/mol
Exact Mass474.26
IUPAC Name(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCOc1ccccc1CN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCC[C@H](C)[C@@H]1C
InChIInChI=1S/C28H34N4O3/c1-18-10-9-13-21(19(18)2)30-27(34)28(3)17-31-23-14-7-6-12-22(23)29-25(31)26(33)32(28)16-20-11-5-8-15-24(20)35-4/h5-8,11-12,14-15,18-19,21H,9-10,13,16-17H2,1-4H3,(H,30,34)/t18-,19-,21+,28+/m0/s1
InChIKeyKOGGCYAZKRLSJY-BGONWRGUSA-N
XLogP4.40
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.61
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide with MolForge

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Related Compounds

N-(2,3-dimethylcyclohexyl)-2-[(2-ethoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757242
(3R)-N-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-3-methyl-2-[(2-methylphenyl)methyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740728
(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-2-[(2-fluorophenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308960
(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
N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
N-(2,3-dimethylcyclohexyl)-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274134
N-(2,3-dimethylcyclohexyl)-2-[(3-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757193
(3R)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420471
N-(2,3-dimethylcyclohexyl)-2-(3-ethoxypropyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757219
(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 98749273
(3R)-N-[(1R,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-propan-2-yloxypropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740704
(3S)-N-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 129420311

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (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) is (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-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)N[C@@H]1CCC[C@H](C)[C@@H]1C.
What is the InChIKey of (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is KOGGCYAZKRLSJY-BGONWRGUSA-N. The full InChI is InChI=1S/C28H34N4O3/c1-18-10-9-13-21(19(18)2)30-27(34)28(3)17-31-23-14-7-6-12-22(23)29-25(31)26(33)32(28)16-20-11-5-8-15-24(20)35-4/h5-8,11-12,14-15,18-19,21H,9-10,13,16-17H2,1-4H3,(H,30,34)/t18-,19-,21+,28+/m0/s1.
What are the key properties of (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 474.61 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[(2-methoxyphenyl)methyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 98749253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).