N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide

C18H21N3O3 — CID 157012168

IUPACN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
SMILESCN(C(=O)c1nc2ccccc2[nH]c1=O)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H21N3O3/c1-21(12-6-10-8-13(22)9-11(10)7-12)18(24)16-17(23)20-15-5-3-2-4-14(15)19-16/h2-5,10-13,22H,6-9H2,1H3,(H,20,23)/t10-,11+,12?,13?
InChIKeyZPNMDGFZTJLTGF-MPEURRAXSA-N
MW327.38 g/mol
LogP1.54
Rot. Bonds2

About N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide

N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide (PubChem CID 157012168) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide.

Molecular Properties

Compound NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
PubChem CID157012168
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC NameN-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
SMILESCN(C(=O)c1nc2ccccc2[nH]c1=O)C1C[C@H]2CC(O)C[C@H]2C1
InChIInChI=1S/C18H21N3O3/c1-21(12-6-10-8-13(22)9-11(10)7-12)18(24)16-17(23)20-15-5-3-2-4-14(15)19-16/h2-5,10-13,22H,6-9H2,1H3,(H,20,23)/t10-,11+,12?,13?
InChIKeyZPNMDGFZTJLTGF-MPEURRAXSA-N
XLogP1.54
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide with MolForge

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Related Compounds

N,N-diethyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 10444556
3-(1H-benzimidazole-2-carbonyl)-1H-quinoxalin-2-one
CID 13425945
N-[2-[[2-[(1S,2R)-2-hydroxycyclopentyl]acetyl]-methylamino]ethyl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 166379452
3-oxo-N-propyl-4H-quinoxaline-2-carboxamide
CID 143678915
N-[2-(benzimidazol-1-yl)ethyl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 146041516
N-[(3-ethyl-1,2-oxazol-5-yl)methyl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide
CID 56714839
N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 91762120
N-[(2S)-1-(4-hydroxypiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 70814798
methyl (2S,4R)-1-methyl-4-[(3-oxo-4H-quinoxaline-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 50952721
N-methyl-3-(3-oxo-4H-quinoxalin-2-yl)-N-pyrrolidin-3-ylpropanamide
CID 82177043
N-[(3S,4R)-3-hydroxyoxan-4-yl]-3-oxo-4H-quinoxaline-2-carboxamide
CID 91775593
3-[(E)-1,2-diamino-2-phenylethenyl]-1H-quinoxalin-2-one
CID 142897064

Frequently Asked Questions

What is the IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide?
The IUPAC name of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide (CID 157012168) is N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide.
What is the SMILES notation for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide?
The canonical SMILES for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide is CN(C(=O)c1nc2ccccc2[nH]c1=O)C1C[C@H]2CC(O)C[C@H]2C1.
What is the InChIKey of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide?
The InChIKey is ZPNMDGFZTJLTGF-MPEURRAXSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-21(12-6-10-8-13(22)9-11(10)7-12)18(24)16-17(23)20-15-5-3-2-4-14(15)19-16/h2-5,10-13,22H,6-9H2,1H3,(H,20,23)/t10-,11+,12?,13?.
What are the key properties of N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide?
N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide has a molecular weight of 327.38 g/mol, XLogP of 1.54, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aR,6aS)-5-hydroxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl]-N-methyl-3-oxo-4H-quinoxaline-2-carboxamide is sourced from PubChem (CID 157012168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).