(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

C14H19N3O — CID 97084995

IUPAC(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2ccncc2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C14H19N3O/c18-14-10-17(9-11-5-7-15-8-6-11)13-4-2-1-3-12(13)16-14/h5-8,12-13H,1-4,9-10H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyMJMSICILYIQAGZ-OLZOCXBDSA-N
MW245.33 g/mol
LogP1.32
Rot. Bonds2

About (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one

(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (PubChem CID 97084995) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.

Molecular Properties

Compound Name(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
PubChem CID97084995
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
SMILESO=C1CN(Cc2ccncc2)[C@H]2CCCC[C@H]2N1
InChIInChI=1S/C14H19N3O/c18-14-10-17(9-11-5-7-15-8-6-11)13-4-2-1-3-12(13)16-14/h5-8,12-13H,1-4,9-10H2,(H,16,18)/t12-,13+/m1/s1
InChIKeyMJMSICILYIQAGZ-OLZOCXBDSA-N
XLogP1.32
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one with MolForge

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Related Compounds

(4aR,8aS)-4-benzyl-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124709390
(4aR,8aS)-4-[(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100625026
4-(2,2,2-trifluoroethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 71920050
(4aS,9aR)-1-benzyl-3,4,4a,5,7,8,9,9a-octahydro-2H-pyrido[3,2-b]azepin-6-one
CID 178143548
3-pyridin-4-yl-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-one
CID 141369312
(4aR,8aR)-4-[(5-thiophen-3-yl-1,2,4-oxadiazol-3-yl)methyl]-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 124775386
(3aR,8aR)-1-benzyl-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 84819083
1-[[4-(trifluoromethyl)phenyl]methyl]-2,3,3a,4,6,7,8,8a-octahydropyrrolo[3,2-b]azepin-5-one
CID 178143659
4-[[2-(chloromethyl)piperidin-1-yl]methyl]pyridine
CID 63386661
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
(3aR,7aS)-1-[(4-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-5-one
CID 97379184
(4aR,8aR)-4-(2,2-diethoxyethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one
CID 100895756

Frequently Asked Questions

What is the IUPAC name of (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The IUPAC name of (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one (CID 97084995) is (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one.
What is the SMILES notation for (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The canonical SMILES for (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is O=C1CN(Cc2ccncc2)[C@H]2CCCC[C@H]2N1.
What is the InChIKey of (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
The InChIKey is MJMSICILYIQAGZ-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H19N3O/c18-14-10-17(9-11-5-7-15-8-6-11)13-4-2-1-3-12(13)16-14/h5-8,12-13H,1-4,9-10H2,(H,16,18)/t12-,13+/m1/s1.
What are the key properties of (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one?
(4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one has a molecular weight of 245.33 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,8aR)-4-(pyridin-4-ylmethyl)-1,3,4a,5,6,7,8,8a-octahydroquinoxalin-2-one is sourced from PubChem (CID 97084995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).