(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

C18H16N6O — CID 155523707

IUPAC(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#Cc1cccc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)n1
InChIInChI=1S/C18H16N6O/c19-8-14-2-1-3-15(22-14)13-4-5-18(21-9-13)24-6-7-25-17-11-23(12-20)10-16(17)24/h1-5,9,16-17H,6-7,10-11H2/t16-,17+/m1/s1
InChIKeyDGQDEWPJNOGMJL-SJORKVTESA-N
MW332.37 g/mol
LogP1.39
Rot. Bonds2

About (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile

(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (PubChem CID 155523707) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.

Molecular Properties

Compound Name(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
PubChem CID155523707
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
SMILESN#Cc1cccc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)n1
InChIInChI=1S/C18H16N6O/c19-8-14-2-1-3-15(22-14)13-4-5-18(21-9-13)24-6-7-25-17-11-23(12-20)10-16(17)24/h1-5,9,16-17H,6-7,10-11H2/t16-,17+/m1/s1
InChIKeyDGQDEWPJNOGMJL-SJORKVTESA-N
XLogP1.39
TPSA89.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile with MolForge

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Related Compounds

4-(5-phenyl-2-pyridinyl)-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 154944291
4-[3-(3-cyanophenyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile
CID 151311241
6-[2-(1-aminoethyl)morpholin-4-yl]pyridine-2-carbonitrile
CID 115315735
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
CID 71970391
6-[4-[(2R)-oxolan-2-yl]piperidin-1-yl]pyridine-2-carbonitrile
CID 129476628
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridazine-3-carbonitrile
CID 133420208
methyl 4-(6-cyano-2-pyridinyl)morpholine-2-carboxylate
CID 78995503
6-quinolin-3-ylpyridine-2-carbonitrile
CID 56714756
6-[2-(1-cyanopyrrolidin-2-yl)-1,3-benzoxazol-6-yl]pyridine-2-carbonitrile
CID 130454392
1-[6-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-pyridinyl]propan-2-amine
CID 80634441
2-[6-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-3-pyridinyl]ethanamine
CID 80634674
4-(6-cyano-2-pyridinyl)-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 126429778

Frequently Asked Questions

What is the IUPAC name of (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The IUPAC name of (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile (CID 155523707) is (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile.
What is the SMILES notation for (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The canonical SMILES for (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is N#Cc1cccc(-c2ccc(N3CCO[C@H]4CN(C#N)C[C@H]43)nc2)n1.
What is the InChIKey of (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
The InChIKey is DGQDEWPJNOGMJL-SJORKVTESA-N. The full InChI is InChI=1S/C18H16N6O/c19-8-14-2-1-3-15(22-14)13-4-5-18(21-9-13)24-6-7-25-17-11-23(12-20)10-16(17)24/h1-5,9,16-17H,6-7,10-11H2/t16-,17+/m1/s1.
What are the key properties of (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile?
(4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile has a molecular weight of 332.37 g/mol, XLogP of 1.39, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,7aS)-4-[5-(6-cyano-2-pyridinyl)-2-pyridinyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazine-6-carbonitrile is sourced from PubChem (CID 155523707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).