3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide

C21H22N4O2 — CID 95129246

IUPAC3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide
SMILESO=C(Nc1ccc2nccnc2c1)c1cccc(CN2CCC[C@H](O)C2)c1
InChIInChI=1S/C21H22N4O2/c26-18-5-2-10-25(14-18)13-15-3-1-4-16(11-15)21(27)24-17-6-7-19-20(12-17)23-9-8-22-19/h1,3-4,6-9,11-12,18,26H,2,5,10,13-14H2,(H,24,27)/t18-/m0/s1
InChIKeyLOIZPDVEQKIGNJ-SFHVURJKSA-N
MW362.43 g/mol
LogP2.84
Rot. Bonds4

About 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide

3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide (PubChem CID 95129246) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide.

Molecular Properties

Compound Name3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide
PubChem CID95129246
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide
SMILESO=C(Nc1ccc2nccnc2c1)c1cccc(CN2CCC[C@H](O)C2)c1
InChIInChI=1S/C21H22N4O2/c26-18-5-2-10-25(14-18)13-15-3-1-4-16(11-15)21(27)24-17-6-7-19-20(12-17)23-9-8-22-19/h1,3-4,6-9,11-12,18,26H,2,5,10,13-14H2,(H,24,27)/t18-/m0/s1
InChIKeyLOIZPDVEQKIGNJ-SFHVURJKSA-N
XLogP2.84
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide?
The IUPAC name of 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide (CID 95129246) is 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide.
What is the SMILES notation for 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide?
The canonical SMILES for 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide is O=C(Nc1ccc2nccnc2c1)c1cccc(CN2CCC[C@H](O)C2)c1.
What is the InChIKey of 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide?
The InChIKey is LOIZPDVEQKIGNJ-SFHVURJKSA-N. The full InChI is InChI=1S/C21H22N4O2/c26-18-5-2-10-25(14-18)13-15-3-1-4-16(11-15)21(27)24-17-6-7-19-20(12-17)23-9-8-22-19/h1,3-4,6-9,11-12,18,26H,2,5,10,13-14H2,(H,24,27)/t18-/m0/s1.
What are the key properties of 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide?
3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide has a molecular weight of 362.43 g/mol, XLogP of 2.84, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-3-hydroxypiperidin-1-yl]methyl]-N-quinoxalin-6-ylbenzamide is sourced from PubChem (CID 95129246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).