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

C24H34N4O2 — CID 129420382

IUPAC(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC(C)CCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C24H34N4O2/c1-16(2)13-14-28-22(29)21-25-19-11-7-8-12-20(19)27(21)15-24(28,4)23(30)26-18-10-6-5-9-17(18)3/h7-8,11-12,16-18H,5-6,9-10,13-15H2,1-4H3,(H,26,30)/t17-,18-,24-/m1/s1
InChIKeyQAVPOXMQXBAGOE-QZTZHPFYSA-N
MW410.56 g/mol
LogP3.99
Rot. Bonds5

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

(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (PubChem CID 129420382) has the molecular formula C24H34N4O2 and a molecular weight of 410.56 g/mol. Its IUPAC name is (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.

Molecular Properties

Compound Name(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
PubChem CID129420382
Molecular FormulaC24H34N4O2
Molecular Weight410.56 g/mol
Exact Mass410.27
IUPAC Name(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
SMILESCC(C)CCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@H]1C
InChIInChI=1S/C24H34N4O2/c1-16(2)13-14-28-22(29)21-25-19-11-7-8-12-20(19)27(21)15-24(28,4)23(30)26-18-10-6-5-9-17(18)3/h7-8,11-12,16-18H,5-6,9-10,13-15H2,1-4H3,(H,26,30)/t17-,18-,24-/m1/s1
InChIKeyQAVPOXMQXBAGOE-QZTZHPFYSA-N
XLogP3.99
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553612
(3R)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740568
(3S)-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-2-(2-phenylethyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308819
3-methyl-N-(2-methylcyclohexyl)-1-oxo-2-(3-phenylpropyl)-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757170
(3S)-2-benzyl-3-methyl-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 93308782
3-methyl-2-(3-methylbutyl)-N-(4-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 22553608
2-[2-(4-chlorophenyl)ethyl]-3-methyl-N-(2-methylcyclohexyl)-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757146
(3R)-2-[(4-chlorophenyl)methyl]-3-methyl-N-[(1S,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 92740542
N-(2,3-dimethylcyclohexyl)-3-methyl-1-oxo-2-propyl-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide
CID 50757159
(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
(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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The IUPAC name of (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide (CID 129420382) is (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide.
What is the SMILES notation for (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The canonical SMILES for (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is CC(C)CCN1C(=O)c2nc3ccccc3n2C[C@]1(C)C(=O)N[C@@H]1CCCC[C@H]1C.
What is the InChIKey of (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
The InChIKey is QAVPOXMQXBAGOE-QZTZHPFYSA-N. The full InChI is InChI=1S/C24H34N4O2/c1-16(2)13-14-28-22(29)21-25-19-11-7-8-12-20(19)27(21)15-24(28,4)23(30)26-18-10-6-5-9-17(18)3/h7-8,11-12,16-18H,5-6,9-10,13-15H2,1-4H3,(H,26,30)/t17-,18-,24-/m1/s1.
What are the key properties of (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide?
(3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide has a molecular weight of 410.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-2-(3-methylbutyl)-N-[(1R,2R)-2-methylcyclohexyl]-1-oxo-4H-pyrazino[1,2-a]benzimidazole-3-carboxamide is sourced from PubChem (CID 129420382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).