8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole

C21H33NS — CID 170130957

IUPAC8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole
SMILESCC(C)CC1=CC2C3C=CC(SC(C)C(C)C)=CC3CN2CC1
InChIInChI=1S/C21H33NS/c1-14(2)10-17-8-9-22-13-18-12-19(23-16(5)15(3)4)6-7-20(18)21(22)11-17/h6-7,11-12,14-16,18,20-21H,8-10,13H2,1-5H3
InChIKeyQPHGAONJZCZCRC-UHFFFAOYSA-N
MW331.57 g/mol
LogP5.51
Rot. Bonds5

About 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole

8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole (PubChem CID 170130957) has the molecular formula C21H33NS and a molecular weight of 331.57 g/mol. Its IUPAC name is 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole.

Molecular Properties

Compound Name8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole
PubChem CID170130957
Molecular FormulaC21H33NS
Molecular Weight331.57 g/mol
Exact Mass331.23
IUPAC Name8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole
SMILESCC(C)CC1=CC2C3C=CC(SC(C)C(C)C)=CC3CN2CC1
InChIInChI=1S/C21H33NS/c1-14(2)10-17-8-9-22-13-18-12-19(23-16(5)15(3)4)6-7-20(18)21(22)11-17/h6-7,11-12,14-16,18,20-21H,8-10,13H2,1-5H3
InChIKeyQPHGAONJZCZCRC-UHFFFAOYSA-N
XLogP5.51
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.57
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole?
The IUPAC name of 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole (CID 170130957) is 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole.
What is the SMILES notation for 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole?
The canonical SMILES for 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole is CC(C)CC1=CC2C3C=CC(SC(C)C(C)C)=CC3CN2CC1.
What is the InChIKey of 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole?
The InChIKey is QPHGAONJZCZCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NS/c1-14(2)10-17-8-9-22-13-18-12-19(23-16(5)15(3)4)6-7-20(18)21(22)11-17/h6-7,11-12,14-16,18,20-21H,8-10,13H2,1-5H3.
What are the key properties of 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole?
8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole has a molecular weight of 331.57 g/mol, XLogP of 5.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methylbutan-2-ylsulfanyl)-2-(2-methylpropyl)-3,4,6,6a,10a,10b-hexahydropyrido[2,1-a]isoindole is sourced from PubChem (CID 170130957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).