5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide

C23H36N6O2 — CID 164885415

IUPAC5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)CC2NC1=O
InChIInChI=1S/C23H36N6O2/c1-4-17-23(31)27-20-13-16(5-6-18(20)26-17)14-28-9-11-29(12-10-28)21-8-7-19(22(30)24-3)25-15(21)2/h7-8,16-18,20,26H,4-6,9-14H2,1-3H3,(H,24,30)(H,27,31)
InChIKeyAZUHSRZZTFGMCH-UHFFFAOYSA-N
MW428.58 g/mol
LogP0.91
Rot. Bonds5

About 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide

5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (PubChem CID 164885415) has the molecular formula C23H36N6O2 and a molecular weight of 428.58 g/mol. Its IUPAC name is 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
PubChem CID164885415
Molecular FormulaC23H36N6O2
Molecular Weight428.58 g/mol
Exact Mass428.29
IUPAC Name5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)CC2NC1=O
InChIInChI=1S/C23H36N6O2/c1-4-17-23(31)27-20-13-16(5-6-18(20)26-17)14-28-9-11-29(12-10-28)21-8-7-19(22(30)24-3)25-15(21)2/h7-8,16-18,20,26H,4-6,9-14H2,1-3H3,(H,24,30)(H,27,31)
InChIKeyAZUHSRZZTFGMCH-UHFFFAOYSA-N
XLogP0.91
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.58
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide (CID 164885415) is 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide is CCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4C)CC3)CC2NC1=O.
What is the InChIKey of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
The InChIKey is AZUHSRZZTFGMCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N6O2/c1-4-17-23(31)27-20-13-16(5-6-18(20)26-17)14-28-9-11-29(12-10-28)21-8-7-19(22(30)24-3)25-15(21)2/h7-8,16-18,20,26H,4-6,9-14H2,1-3H3,(H,24,30)(H,27,31).
What are the key properties of 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide?
5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide has a molecular weight of 428.58 g/mol, XLogP of 0.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N,6-dimethylpyridine-2-carboxamide is sourced from PubChem (CID 164885415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).