(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C17H19N5O2 — CID 97078533

IUPAC(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cccc(-n3cccn3)n2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C17H19N5O2/c23-16-11-21(14-7-2-1-5-12(14)20-16)17(24)13-6-3-8-15(19-13)22-10-4-9-18-22/h3-4,6,8-10,12,14H,1-2,5,7,11H2,(H,20,23)/t12-,14-/m1/s1
InChIKeySDLOSLGYWFSKPU-TZMCWYRMSA-N
MW325.37 g/mol
LogP1.15
Rot. Bonds2

About (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 97078533) has the molecular formula C17H19N5O2 and a molecular weight of 325.37 g/mol. Its IUPAC name is (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID97078533
Molecular FormulaC17H19N5O2
Molecular Weight325.37 g/mol
Exact Mass325.15
IUPAC Name(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(C(=O)c2cccc(-n3cccn3)n2)[C@@H]2CCCC[C@H]2N1
InChIInChI=1S/C17H19N5O2/c23-16-11-21(14-7-2-1-5-12(14)20-16)17(24)13-6-3-8-15(19-13)22-10-4-9-18-22/h3-4,6,8-10,12,14H,1-2,5,7,11H2,(H,20,23)/t12-,14-/m1/s1
InChIKeySDLOSLGYWFSKPU-TZMCWYRMSA-N
XLogP1.15
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.37
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 97078533) is (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(C(=O)c2cccc(-n3cccn3)n2)[C@@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is SDLOSLGYWFSKPU-TZMCWYRMSA-N. The full InChI is InChI=1S/C17H19N5O2/c23-16-11-21(14-7-2-1-5-12(14)20-16)17(24)13-6-3-8-15(19-13)22-10-4-9-18-22/h3-4,6,8-10,12,14H,1-2,5,7,11H2,(H,20,23)/t12-,14-/m1/s1.
What are the key properties of (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 325.37 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-4-(6-pyrazol-1-ylpyridine-2-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 97078533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).