1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

C15H23N3O2 — CID 131686382

IUPAC1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESCN1CCOC2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]21
InChIInChI=1S/C15H23N3O2/c1-17-8-9-20-13-4-7-18(10-12(13)17)14(19)15(11-16)5-2-3-6-15/h12-13H,2-10H2,1H3/t12-,13?/m0/s1
InChIKeyVERHENBQDGGUIQ-UEWDXFNNSA-N
MW277.37 g/mol
LogP1.00
Rot. Bonds1

About 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile

1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (PubChem CID 131686382) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
PubChem CID131686382
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC Name1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile
SMILESCN1CCOC2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]21
InChIInChI=1S/C15H23N3O2/c1-17-8-9-20-13-4-7-18(10-12(13)17)14(19)15(11-16)5-2-3-6-15/h12-13H,2-10H2,1H3/t12-,13?/m0/s1
InChIKeyVERHENBQDGGUIQ-UEWDXFNNSA-N
XLogP1.00
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile with MolForge

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Related Compounds

1-(1-methyl-2,3,4,4a,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl)cyclopentane-1-carbonitrile
CID 81199752
1-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonyl)cyclohexane-1-carbonitrile
CID 61461468
(3S,4aS,8aR)-6-(1-cyanocyclopentanecarbonyl)-N,N-dimethyl-2,3,4,4a,5,7,8,8a-octahydropyrano[3,2-c]pyridine-3-carboxamide
CID 131689602
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclohexane-1-carbonitrile
CID 79079811
1-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)cyclobutane-1-carbonitrile
CID 79078849
1-(3-morpholin-4-ylpyrrolidine-1-carbonyl)cyclopentane-1-carbonitrile
CID 63516166
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclopentane-1-carbonitrile
CID 60718273
1-(3-methoxypyrrolidine-1-carbonyl)cyclobutane-1-carbonitrile
CID 103533305
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl)cyclobutane-1-carbonitrile
CID 78994544
1-[3-[(4aR,8aR)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]azetidin-1-yl]ethanone
CID 129491378
[(4aS,8aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazin-6-yl]-(4-methylcyclohexyl)methanone
CID 155869695
methyl 1-(1-cyanocyclopentanecarbonyl)piperidine-4-carboxylate
CID 60718203

Frequently Asked Questions

What is the IUPAC name of 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The IUPAC name of 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile (CID 131686382) is 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is CN1CCOC2CCN(C(=O)C3(C#N)CCCC3)C[C@@H]21.
What is the InChIKey of 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
The InChIKey is VERHENBQDGGUIQ-UEWDXFNNSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-17-8-9-20-13-4-7-18(10-12(13)17)14(19)15(11-16)5-2-3-6-15/h12-13H,2-10H2,1H3/t12-,13?/m0/s1.
What are the key properties of 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile?
1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile has a molecular weight of 277.37 g/mol, XLogP of 1.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS)-4-methyl-3,4a,5,7,8,8a-hexahydro-2H-pyrido[4,3-b][1,4]oxazine-6-carbonyl]cyclopentane-1-carbonitrile is sourced from PubChem (CID 131686382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).