(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C13H18N4O2 — CID 100645424

IUPAC(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCn1nccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H18N4O2/c1-16-11(6-7-14-16)13(19)17-8-12(18)15-9-4-2-3-5-10(9)17/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)/t9-,10-/m0/s1
InChIKeyUGKOCJNXNJJAPZ-UWVGGRQHSA-N
MW262.31 g/mol
LogP0.30
Rot. Bonds1

About (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 100645424) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID100645424
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC Name(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESCn1nccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21
InChIInChI=1S/C13H18N4O2/c1-16-11(6-7-14-16)13(19)17-8-12(18)15-9-4-2-3-5-10(9)17/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)/t9-,10-/m0/s1
InChIKeyUGKOCJNXNJJAPZ-UWVGGRQHSA-N
XLogP0.30
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 100645424) is (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is Cn1nccc1C(=O)N1CC(=O)N[C@H]2CCCC[C@@H]21.
What is the InChIKey of (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is UGKOCJNXNJJAPZ-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H18N4O2/c1-16-11(6-7-14-16)13(19)17-8-12(18)15-9-4-2-3-5-10(9)17/h6-7,9-10H,2-5,8H2,1H3,(H,15,18)/t9-,10-/m0/s1.
What are the key properties of (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 262.31 g/mol, XLogP of 0.30, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aS)-4-(2-methylpyrazole-3-carbonyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 100645424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).