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

C27H32N4O2 — CID 92740707

IUPAC(3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccc(N2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C27H32N4O2/c1-17-12-14-20(15-13-17)31-25(32)24-28-22-9-5-6-11-23(22)30(24)16-27(31,4)26(33)29-21-10-7-8-18(2)19(21)3/h5-6,9,11-15,18-19,21H,7-8,10,16H2,1-4H3,(H,29,33)/t18-,19-,21-,27-/m1/s1
InChIKeyFQGKJSCTQJZASV-IWAORQPKSA-N
MW444.58 g/mol
LogP4.70
Rot. Bonds3

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

(3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 92740707) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID92740707
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name(3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCc1ccc(N2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1
InChIInChI=1S/C27H32N4O2/c1-17-12-14-20(15-13-17)31-25(32)24-28-22-9-5-6-11-23(22)30(24)16-27(31,4)26(33)29-21-10-7-8-18(2)19(21)3/h5-6,9,11-15,18-19,21H,7-8,10,16H2,1-4H3,(H,29,33)/t18-,19-,21-,27-/m1/s1
InChIKeyFQGKJSCTQJZASV-IWAORQPKSA-N
XLogP4.70
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
(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
(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
(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)-2-(furan-2-ylmethyl)-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 46274134
(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
(3S)-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308890
(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)-2-[2-(4-chlorophenyl)ethyl]-N-[(1S,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740641
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 92740707) is (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is Cc1ccc(N2C(=O)c3nc4ccccc4n3C[C@]2(C)C(=O)N[C@@H]2CCC[C@@H](C)[C@H]2C)cc1.
What is the InChIKey of (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is FQGKJSCTQJZASV-IWAORQPKSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-17-12-14-20(15-13-17)31-25(32)24-28-22-9-5-6-11-23(22)30(24)16-27(31,4)26(33)29-21-10-7-8-18(2)19(21)3/h5-6,9,11-15,18-19,21H,7-8,10,16H2,1-4H3,(H,29,33)/t18-,19-,21-,27-/m1/s1.
What are the key properties of (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 444.58 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1R,2R,3R)-2,3-dimethylcyclohexyl]-3-methyl-2-(4-methylphenyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 92740707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).