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

C22H34N6O2 — CID 164885413

IUPAC5-[4-[(2-ethyl-3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-quinoxalin-6-yl)methyl]piperazin-1-yl]-N-methylpyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)CC2NC1=O
InChIInChI=1S/C22H34N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h5,7,13,15,17-18,20,25H,3-4,6,8-12,14H2,1-2H3,(H,23,29)(H,26,30)
InChIKeyNIBHUZUPYHRNDI-UHFFFAOYSA-N
MW414.55 g/mol
LogP0.60
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-methylpyridine-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-methylpyridine-2-carboxamide (PubChem CID 164885413) has the molecular formula C22H34N6O2 and a molecular weight of 414.55 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-methylpyridine-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-methylpyridine-2-carboxamide
PubChem CID164885413
Molecular FormulaC22H34N6O2
Molecular Weight414.55 g/mol
Exact Mass414.27
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-methylpyridine-2-carboxamide
SMILESCCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4)CC3)CC2NC1=O
InChIInChI=1S/C22H34N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h5,7,13,15,17-18,20,25H,3-4,6,8-12,14H2,1-2H3,(H,23,29)(H,26,30)
InChIKeyNIBHUZUPYHRNDI-UHFFFAOYSA-N
XLogP0.60
TPSA89.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 50.60
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-methylpyridine-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-methylpyridine-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-methylpyridine-2-carboxamide (CID 164885413) 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-methylpyridine-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-methylpyridine-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-methylpyridine-2-carboxamide is CCC1NC2CCC(CN3CCN(c4ccc(C(=O)NC)nc4)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-methylpyridine-2-carboxamide?
The InChIKey is NIBHUZUPYHRNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N6O2/c1-3-17-22(30)26-20-12-15(4-6-18(20)25-17)14-27-8-10-28(11-9-27)16-5-7-19(24-13-16)21(29)23-2/h5,7,13,15,17-18,20,25H,3-4,6,8-12,14H2,1-2H3,(H,23,29)(H,26,30).
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-methylpyridine-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-methylpyridine-2-carboxamide has a molecular weight of 414.55 g/mol, XLogP of 0.60, 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-methylpyridine-2-carboxamide is sourced from PubChem (CID 164885413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).