6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile

C20H20N6O — CID 154696743

IUPAC6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3C[C@@H]4OCCN[C@@H]4C3)nc3ccccc32)nc1
InChIInChI=1S/C20H20N6O/c21-9-14-5-6-15(23-10-14)11-26-18-4-2-1-3-16(18)24-20(26)25-12-17-19(13-25)27-8-7-22-17/h1-6,10,17,19,22H,7-8,11-13H2/t17-,19+/m1/s1
InChIKeyFWOCECXOLQEEIP-MJGOQNOKSA-N
MW360.42 g/mol
LogP1.53
Rot. Bonds3

About 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile

6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile (PubChem CID 154696743) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
PubChem CID154696743
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(Cn2c(N3C[C@@H]4OCCN[C@@H]4C3)nc3ccccc32)nc1
InChIInChI=1S/C20H20N6O/c21-9-14-5-6-15(23-10-14)11-26-18-4-2-1-3-16(18)24-20(26)25-12-17-19(13-25)27-8-7-22-17/h1-6,10,17,19,22H,7-8,11-13H2/t17-,19+/m1/s1
InChIKeyFWOCECXOLQEEIP-MJGOQNOKSA-N
XLogP1.53
TPSA79.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

(4aS,7aR)-6-[1-[(5-isocyano-2-pyridinyl)methyl]benzimidazol-2-yl]-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazine
CID 155619735
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 138562492
6-[[2-[(3S)-3-amino-3-methylpiperidin-1-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 150729815
(3S)-3-amino-1-[1-[(5-cyano-2-pyridinyl)methyl]benzimidazol-2-yl]piperidine-3-carboxamide
CID 154635625
2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-3-[(5-cyano-2-pyridinyl)methyl]benzimidazole-5-carbonitrile
CID 154635697
6-[[2-[(3R)-3-amino-4,4-difluoropiperidin-1-yl]-5-fluorobenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154696651
6-[[2-(3-aminopiperidin-1-yl)-6-methoxybenzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 155143219
6-[1-[2-[(4aR,8aR)-2,3,4,4a,5,7,8,8a-octahydropyrido[4,3-b][1,4]oxazin-6-yl]-5,7-difluorobenzimidazol-1-yl]ethyl]pyridine-3-carbonitrile
CID 155143013
6-[[2-[(3R,4R)-3-amino-4-fluoropiperidin-1-yl]-5-chloro-6-(trifluoromethyl)benzimidazol-1-yl]methyl]pyridine-3-carbonitrile
CID 154635700
6-(4-benzyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-6-yl)pyridine-3-carbonitrile
CID 71970391
4-[[2-[(3S)-3-(hydroxymethyl)piperidin-1-yl]benzimidazol-1-yl]methyl]benzonitrile
CID 97169609
4-[[2-(3-amino-4,4-difluoropiperidin-1-yl)benzimidazol-1-yl]methyl]benzonitrile
CID 155143042

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile (CID 154696743) is 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile is N#Cc1ccc(Cn2c(N3C[C@@H]4OCCN[C@@H]4C3)nc3ccccc32)nc1.
What is the InChIKey of 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
The InChIKey is FWOCECXOLQEEIP-MJGOQNOKSA-N. The full InChI is InChI=1S/C20H20N6O/c21-9-14-5-6-15(23-10-14)11-26-18-4-2-1-3-16(18)24-20(26)25-12-17-19(13-25)27-8-7-22-17/h1-6,10,17,19,22H,7-8,11-13H2/t17-,19+/m1/s1.
What are the key properties of 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile?
6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile has a molecular weight of 360.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[(4aR,7aS)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b][1,4]oxazin-6-yl]benzimidazol-1-yl]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 154696743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).