6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

C18H18N4O3 — CID 78150779

IUPAC6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccncc1)N1CC2OCC(=O)N(Cc3cccnc3)C2C1
InChIInChI=1S/C18H18N4O3/c23-17-12-25-16-11-21(18(24)14-3-6-19-7-4-14)10-15(16)22(17)9-13-2-1-5-20-8-13/h1-8,15-16H,9-12H2
InChIKeyRPDKLMXMGHMMDR-UHFFFAOYSA-N
MW338.37 g/mol
LogP0.73
Rot. Bonds3

About 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one

6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (PubChem CID 78150779) has the molecular formula C18H18N4O3 and a molecular weight of 338.37 g/mol. Its IUPAC name is 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.

Molecular Properties

Compound Name6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
PubChem CID78150779
Molecular FormulaC18H18N4O3
Molecular Weight338.37 g/mol
Exact Mass338.14
IUPAC Name6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
SMILESO=C(c1ccncc1)N1CC2OCC(=O)N(Cc3cccnc3)C2C1
InChIInChI=1S/C18H18N4O3/c23-17-12-25-16-11-21(18(24)14-3-6-19-7-4-14)10-15(16)22(17)9-13-2-1-5-20-8-13/h1-8,15-16H,9-12H2
InChIKeyRPDKLMXMGHMMDR-UHFFFAOYSA-N
XLogP0.73
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 50.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4aR,7aS)-4-(cyclohexylmethyl)-6-(pyridine-3-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775224
(4aR,7aS)-4-benzyl-6-(cyclopropanecarbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 56775203
(5aS,8aS)-5-benzyl-7-(1H-pyrazole-4-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 155495238
(4aR,7aR)-4-(cyclopropylmethyl)-6-(pyridazine-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402689
(4aR,7aR)-4-benzyl-6-(5-methyl-1,3-oxazole-4-carbonyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 110138847
(4aR,7aR)-6-(oxane-4-carbonyl)-4-(pyridin-4-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127021437
(3,5-dimethylphenyl)-[4-(pyridin-3-ylmethyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]methanone
CID 131680465
[(4aS,7aR)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 97082335
[(4aR,7aS)-4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl]-pyridin-3-ylmethanone
CID 98793062
(4aR,7aR)-4-[(3-methylphenyl)methyl]-6-[(2R)-oxolane-2-carbonyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one
CID 97402742
8-(pyridine-4-carbonyl)-2-(pyridin-3-ylmethyl)-2,8-diazaspiro[4.5]decan-3-one
CID 98895861
(5aS,8aS)-5-benzyl-7-(5-chloro-6-oxo-1H-pyridine-3-carbonyl)-2,3,5a,6,8,8a-hexahydropyrrolo[3,4-b][1,4]oxazepin-4-one
CID 154817464

Frequently Asked Questions

What is the IUPAC name of 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The IUPAC name of 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one (CID 78150779) is 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one.
What is the SMILES notation for 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The canonical SMILES for 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is O=C(c1ccncc1)N1CC2OCC(=O)N(Cc3cccnc3)C2C1.
What is the InChIKey of 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
The InChIKey is RPDKLMXMGHMMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O3/c23-17-12-25-16-11-21(18(24)14-3-6-19-7-4-14)10-15(16)22(17)9-13-2-1-5-20-8-13/h1-8,15-16H,9-12H2.
What are the key properties of 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one?
6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one has a molecular weight of 338.37 g/mol, XLogP of 0.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(pyridine-4-carbonyl)-4-(pyridin-3-ylmethyl)-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one is sourced from PubChem (CID 78150779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).