5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol

C22H37F2N3OS — CID 144608037

IUPAC5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol
SMILESCC(C)CS.Fc1ccc(F)cc1.NC1COCC(N2CC3CCCNC3C2)C1
InChIInChI=1S/C12H23N3O.C6H4F2.C4H10S/c13-10-4-11(8-16-7-10)15-5-9-2-1-3-14-12(9)6-15;7-5-1-2-6(8)4-3-5;1-4(2)3-5/h9-12,14H,1-8,13H2;1-4H;4-5H,3H2,1-2H3
InChIKeyVMFYZRIMMWHJAO-UHFFFAOYSA-N
MW429.62 g/mol
LogP3.32
Rot. Bonds2

About 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol

5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol (PubChem CID 144608037) has the molecular formula C22H37F2N3OS and a molecular weight of 429.62 g/mol. Its IUPAC name is 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol.

Molecular Properties

Compound Name5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol
PubChem CID144608037
Molecular FormulaC22H37F2N3OS
Molecular Weight429.62 g/mol
Exact Mass429.26
IUPAC Name5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol
SMILESCC(C)CS.Fc1ccc(F)cc1.NC1COCC(N2CC3CCCNC3C2)C1
InChIInChI=1S/C12H23N3O.C6H4F2.C4H10S/c13-10-4-11(8-16-7-10)15-5-9-2-1-3-14-12(9)6-15;7-5-1-2-6(8)4-3-5;1-4(2)3-5/h9-12,14H,1-8,13H2;1-4H;4-5H,3H2,1-2H3
InChIKeyVMFYZRIMMWHJAO-UHFFFAOYSA-N
XLogP3.32
TPSA50.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.62
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol with MolForge

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Related Compounds

5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
CID 144608189
6-(oxolan-3-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678402
1,4-difluorobenzene;ethane;2-[5-(methylamino)oxan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 144608203
6-cyclobutyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678458
6-(3,4-dimethylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678314
6-(4-ethylcycloheptyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678338
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
(4aS,7aS)-6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887131
6-(3-cyclopropylcyclohexyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678719
6-(4-fluoro-2-methylphenyl)sulfonyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680979
1,4-difluorobenzene;5-(4,6-dihydro-1H-pyrrolo[3,4-d]pyrazol-5-yl)oxan-3-amine
CID 143750776
(4aS,7aS)-6-(1-phenylpiperidin-4-yl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 106820720

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol?
The IUPAC name of 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol (CID 144608037) is 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol.
What is the SMILES notation for 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol?
The canonical SMILES for 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol is CC(C)CS.Fc1ccc(F)cc1.NC1COCC(N2CC3CCCNC3C2)C1.
What is the InChIKey of 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol?
The InChIKey is VMFYZRIMMWHJAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O.C6H4F2.C4H10S/c13-10-4-11(8-16-7-10)15-5-9-2-1-3-14-12(9)6-15;7-5-1-2-6(8)4-3-5;1-4(2)3-5/h9-12,14H,1-8,13H2;1-4H;4-5H,3H2,1-2H3.
What are the key properties of 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol?
5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol has a molecular weight of 429.62 g/mol, XLogP of 3.32, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl)oxan-3-amine;1,4-difluorobenzene;2-methylpropane-1-thiol is sourced from PubChem (CID 144608037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).