5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene

C21H31F2N3OS — CID 144608189

IUPAC5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
SMILESFc1ccc(F)cc1.NC1COCC(N2CCC3CN(SC4CC4)CC3C2)C1
InChIInChI=1S/C15H27N3OS.C6H4F2/c16-13-5-14(10-19-9-13)17-4-3-11-7-18(8-12(11)6-17)20-15-1-2-15;7-5-1-2-6(8)4-3-5/h11-15H,1-10,16H2;1-4H
InChIKeyRJGVZTAWZZZVMV-UHFFFAOYSA-N
MW411.56 g/mol
LogP3.13
Rot. Bonds3

About 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene

5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene (PubChem CID 144608189) has the molecular formula C21H31F2N3OS and a molecular weight of 411.56 g/mol. Its IUPAC name is 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene.

Molecular Properties

Compound Name5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
PubChem CID144608189
Molecular FormulaC21H31F2N3OS
Molecular Weight411.56 g/mol
Exact Mass411.22
IUPAC Name5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene
SMILESFc1ccc(F)cc1.NC1COCC(N2CCC3CN(SC4CC4)CC3C2)C1
InChIInChI=1S/C15H27N3OS.C6H4F2/c16-13-5-14(10-19-9-13)17-4-3-11-7-18(8-12(11)6-17)20-15-1-2-15;7-5-1-2-6(8)4-3-5/h11-15H,1-10,16H2;1-4H
InChIKeyRJGVZTAWZZZVMV-UHFFFAOYSA-N
XLogP3.13
TPSA41.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.56
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene?
The IUPAC name of 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) is 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene.
What is the SMILES notation for 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene?
The canonical SMILES for 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene is Fc1ccc(F)cc1.NC1COCC(N2CCC3CN(SC4CC4)CC3C2)C1.
What is the InChIKey of 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene?
The InChIKey is RJGVZTAWZZZVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS.C6H4F2/c16-13-5-14(10-19-9-13)17-4-3-11-7-18(8-12(11)6-17)20-15-1-2-15;7-5-1-2-6(8)4-3-5/h11-15H,1-10,16H2;1-4H.
What are the key properties of 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene?
5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene has a molecular weight of 411.56 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyclopropylsulfanyl-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl)oxan-3-amine;1,4-difluorobenzene is sourced from PubChem (CID 144608189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).